N-[(Z)-anthracen-9-ylmethylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Formula:C31H28N5OClS Mutagenic:high Tumorigenic:high Reproductive Effective:none N-[(Z)-anthracen-9-ylmethylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.

MolName	N-[(Z)-anthracen-9-ylmethylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
MolecularFormula	C31H28N5OClS
Smiles	O=C(CSc1nnc(-c(cc2)ccc2Cl)n1C1CCCCC1)N/N=C\c1c(cccc2)c2cc2ccccc12
InChI	InChI=1S/C31H28ClN5OS/c32-24-16-14-21(15-17-24)30-35-36-31(37(30)25-10-2-1-3-11-25)39-20-29(38)34-33-19-28-26-12-6-4-8-22(26)18-23-9-5-7-13-27(23)28/h4-9,12-19,25H,1-3,10-11,20H2,(H,34,38)
InChIK	JAJUJALJHNPZDR-UHFFFAOYSA-N
TotalMolweight	554.116
Molweight	554.116
MonoisotopicMass	553.170307
CLogP	8.0408
CLogS	-9.554
H Acceptors	6
H Donors	1
TotalSurfaceArea	417.14
Relative PSA	0.19732
PolarSurfaceArea	97.47
Druglikeness	0.364
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48718
Fragments	1
Non HAtoms	39
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	8
Symmetricatoms	10
Aromatic Nitrogens	3
StereoCon

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1 - N-[(Z)-anthracen-9-ylmethylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-anthracen-9-ylmethylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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