2-[(E)-3-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

Formula:C18H10N2BrClS Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(E)-3-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is not a drug-like molecule.

MolName	2-[(E)-3-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
MolecularFormula	C18H10N2BrClS
Smiles	N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc(cc1)ccc1Br
InChI	InChI=1S/C18H10BrClN2S/c19-15-4-8-17(9-5-15)23-18(10-1-13(11-21)12-22)14-2-6-16(20)7-3-14/h1-10H
InChIK	HPJOYGDOYMAMDL-UHFFFAOYSA-N
TotalMolweight	401.714
Molweight	401.714
MonoisotopicMass	399.943656
CLogP	5.5416
CLogS	-5.286
H Acceptors	2
TotalSurfaceArea	277.4
Relative PSA	0.16081
PolarSurfaceArea	72.88
Druglikeness	-9.1858
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; 1,1-dinitrile
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	6
StereoCon

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1 - 2-[(E)-3-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

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