(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile

Formula:C17H9N2O2ClS2 Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
MolecularFormula	C17H9N2O2ClS2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1OCOc1c1)c1Cl
InChI	InChI=1S/C17H9ClN2O2S2/c18-12-7-15-14(21-9-22-15)6-10(12)5-11(8-19)23-17-20-13-3-1-2-4-16(13)24-17/h1-7H,9H2
InChIK	NBSBKTZXHKYBTN-UHFFFAOYSA-N
TotalMolweight	372.855
Molweight	372.855
MonoisotopicMass	371.979395
CLogP	5.104
CLogS	-6.957
H Acceptors	4
TotalSurfaceArea	261.91
Relative PSA	0.31454
PolarSurfaceArea	108.68
Druglikeness	-3.446
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	4
Aromatic Nitrogens	1
StereoCon

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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile

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