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

Formula:C31H20N4S Mutagenic:high Tumorigenic:low Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
MolecularFormula	C31H20N4S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1-n(c(-c1ccccc1)c1)nc1-c1ccccc1
InChI	InChI=1S/C31H20N4S/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/h1-20H
InChIK	XATUEDBUKGPJJN-UHFFFAOYSA-N
TotalMolweight	480.594
Molweight	480.594
MonoisotopicMass	480.140866
CLogP	6.009
CLogS	-7.184
H Acceptors	4
TotalSurfaceArea	375.98
Relative PSA	0.16684
PolarSurfaceArea	82.74
Druglikeness	-0.4675
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
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	6
Aromatic Atoms	32
Symmetricatoms	6
Aromatic Nitrogens	3
StereoCon

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