(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile

Formula:C31H22N4S Mutagenic:high Tumorigenic:low Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
MolecularFormula	C31H22N4S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1
InChI	InChI=1S/C31H22N4S/c32-21-25(31-33-27-13-7-8-14-30(27)36-31)19-22-15-17-26(18-16-22)35-29(24-11-5-2-6-12-24)20-28(34-35)23-9-3-1-4-10-23/h1-19,29H,20H2/t29-/m0/s1
InChIK	QOIWGUPMZWCCFI-LJAQVGFWSA-N
TotalMolweight	482.61
Molweight	482.61
MonoisotopicMass	482.156516
CLogP	6.8022
CLogS	-6.826
H Acceptors	4
TotalSurfaceArea	374.29
Relative PSA	0.16017
PolarSurfaceArea	80.52
Druglikeness	-0.39094
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	36
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	2
Symmetricatoms	6
Aromatic Nitrogens	1
StereoCon	racemate

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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile

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