N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylaniline

Formula:C31H26N6O6S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylaniline is not a drug-like molecule.

MolName	N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylaniline
MolecularFormula	C31H26N6O6S3
Smiles	[O-][N+](c(cc1)cc(S(N(CC2)CCC2c2ccccc2)(=O)=O)c1N/N=C\c(cc1)cc([N+]([O-])=O)c1Sc1nc(cccc2)c2s1)=O
InChI	InChI=1S/C31H26N6O6S3/c38-36(39)24-11-12-26(30(19-24)46(42,43)35-16-14-23(15-17-35)22-6-2-1-3-7-22)34-32-20-21-10-13-29(27(18-21)37(40)41)45-31-33-25-8-4-5-9-28(25)44-31/h1-13,18-20,23,34H,14-17H2
InChIK	YUWXBJBTLMJOCC-UHFFFAOYSA-N
TotalMolweight	674.781
Molweight	674.781
MonoisotopicMass	674.107594
CLogP	7.2719
CLogS	-8.019
H Acceptors	12
H Donors	1
TotalSurfaceArea	475.81
Relative PSA	0.34627
PolarSurfaceArea	228.22
Druglikeness	-1.2653
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.52174
Fragments	1
Non HAtoms	46
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	9
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	9
Symmetricatoms	5
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylaniline | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylaniline

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