N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide

Formula:C31H24N6O5S Mutagenic:high Tumorigenic:high Reproductive Effective:none N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide is not a drug-like molecule.

MolName	N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide
MolecularFormula	C31H24N6O5S
Smiles	N#CC(/C(/CCCC(Nc1cc([N+]([O-])=O)ccc1)=O)=N/NC(c(c1ccccc1cc1)c1O)=O)c1nc(cccc2)c2s1
InChI	InChI=1S/C31H24N6O5S/c32-18-23(31-34-25-11-3-4-13-27(25)43-31)24(12-6-14-28(39)33-20-8-5-9-21(17-20)37(41)42)35-36-30(40)29-22-10-2-1-7-19(22)15-16-26(29)38/h1-5,7-11,13,15-17,23,38H,6,12,14H2,(H,33,39)(H,36,40)/t23-/m0/s1
InChIK	RHUVOUDVROSABB-QHCPKHFHSA-N
TotalMolweight	592.635
Molweight	592.635
MonoisotopicMass	592.152889
CLogP	4.7859
CLogS	-8.156
H Acceptors	11
H Donors	3
TotalSurfaceArea	443.58
Relative PSA	0.33572
PolarSurfaceArea	201.53
Druglikeness	-8.4833
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone
Shape Index	0.44186
Fragments	1
Non HAtoms	43
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	10
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	6
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon	racemate

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1 - N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide | 2 - N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide

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