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

Formula:C17H9N3O4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
MolecularFormula	C17H9N3O4S2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O
InChI	InChI=1S/C17H9N3O4S2/c18-8-11(25-17-19-12-3-1-2-4-16(12)26-17)5-10-6-14-15(24-9-23-14)7-13(10)20(21)22/h1-7H,9H2
InChIK	CKAHMPPWKQALEE-UHFFFAOYSA-N
TotalMolweight	383.407
Molweight	383.407
MonoisotopicMass	383.003447
CLogP	3.5764
CLogS	-6.681
H Acceptors	7
TotalSurfaceArea	270.16
Relative PSA	0.41753
PolarSurfaceArea	154.5
Druglikeness	-8.6138
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	5
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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