[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate

Formula:C28H18N6O3Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:none [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate is not a drug-like molecule.

MolName	[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
MolecularFormula	C28H18N6O3Cl2S
Smiles	[O-][N+](c(cc1)ccc1N/N=C(\C(c1ccccc1)=O)/Sc1nnc(-c(ccc(Cl)c2)c2Cl)n1-c1ccccc1)=O
InChI	InChI=1S/C28H18Cl2N6O3S/c29-19-11-16-23(24(30)17-19)26-32-34-28(35(26)21-9-5-2-6-10-21)40-27(25(37)18-7-3-1-4-8-18)33-31-20-12-14-22(15-13-20)36(38)39/h1-17,31H
InChIK	MDVXZBOBJZOLCD-UHFFFAOYSA-N
TotalMolweight	589.462
Molweight	589.462
MonoisotopicMass	588.053813
CLogP	6.7195
CLogS	-10.456
H Acceptors	9
H Donors	1
TotalSurfaceArea	423.2
Relative PSA	0.26638
PolarSurfaceArea	143.29
Druglikeness	-1.0911
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.45
Fragments	1
Non HAtoms	40
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	29
Sp3Atoms	2
Symmetricatoms	6
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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1 - [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate | 2 - [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate

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