InChI=1/C27H15NS/c1-2-8-17-16(7-1)13-14-22-24(17)26-23(15-28-22)29-27-21-12-6-4-10-19(21)18-9-3-5-11-20(18)25(26)27/h1-15H

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Inherent Properties, Identifiers and References

ChemSpider ID:	8424991
Empirical Formula:	C₂₇H₁₅NS
Molecular Weight:	385.4797
Nominal Mass:	385 Da
Average Mass:	385.4797 Da
Monoisotopic Mass:	385.092519 Da

Systematic Name:

SMILES:

n7c2ccc1ccccc1c2c5c(sc4c6c(c3c(cccc3)c45)cccc6)c7

InChI:

InChI=1/C27H15NS/c1-2-8-17-16(7-1)13-14-22-24(17)26-23(15-28-22)29-27-21-12-6-4-10-19(21)18-9-3-5-11-20(18)25(26)27/h1-15H

InChIKey:

CUSXTYGCBWKQDE-UHFFFAOYAL

Original Reference(s)

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Data Source	External ID(s)
Journal of Heterocyclic Chemistry	19921805_2, 19930153_15
PubChem	10249505
Thomson Pharma	00639248

Predicted Properties

LogP:	ACD/LogP: 7.94 XLogP: 8.00	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.88	ACD/LogD (pH 7.4):	7.94
ACD/BCF (pH 5.5):	553929.44	ACD/BCF (pH 7.4):	633709
ACD/KOC (pH 5.5):	432415.22	ACD/KOC (pH 7.4):	494693.75
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	41.13 Å²
Index of Refraction:	1.909	Molar Refractivity:	129.78 cm³
Molar Volume:	276.8 cm³	Polarizability:	51.45 10^-24cm³
Surface Tension:	72.4 dyne/cm	Density:	1.392 g/cm³
Flash Point:	350.2 °C	Enthalpy of Vaporization:	97.36 kJ/mol
Boiling Point:	689 °C at 760 mmHg	Vapour Pressure:	4.75E-18 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 14, 0, 0, 28, 0, 0, 0, 0, 0, 2, 0

Category	Target	PDB Code	LASSO Score
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.94
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.85
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.06
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00