2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

Formula:C26H23N8O2ClS Mutagenic:high Tumorigenic:none Reproductive Effective:none 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
MolecularFormula	C26H23N8O2ClS
Smiles	[O-][N+](c(cc(/C=N\Nc1nc(N2CCCC2)nc(Nc2ccccc2)n1)cc1)c1Sc(cc1)ccc1Cl)=O
InChI	InChI=1S/C26H23ClN8O2S/c27-19-9-11-21(12-10-19)38-23-13-8-18(16-22(23)35(36)37)17-28-33-25-30-24(29-20-6-2-1-3-7-20)31-26(32-25)34-14-4-5-15-34/h1-3,6-13,16-17H,4-5,14-15H2,(H2,29,30,31,32,33)
InChIK	NLVCYUZVDYPDAN-UHFFFAOYSA-N
TotalMolweight	547.042
Molweight	547.042
MonoisotopicMass	546.135319
CLogP	7.2782
CLogS	-8.617
H Acceptors	10
H Donors	2
TotalSurfaceArea	404.92
Relative PSA	0.29339
PolarSurfaceArea	149.45
Druglikeness	-0.73038
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.55263
Fragments	1
Non HAtoms	38
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	6
Symmetricatoms	6
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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1 - 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

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