(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile

Formula:C20H11N3O3S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
MolecularFormula	C20H11N3O3S2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1
InChI	InChI=1S/C20H11N3O3S2/c21-12-14(27-20-22-16-6-2-4-8-19(16)28-20)11-13-9-10-18(26-13)15-5-1-3-7-17(15)23(24)25/h1-11H
InChIK	ZIZZBEKXTAROCP-UHFFFAOYSA-N
TotalMolweight	405.457
Molweight	405.457
MonoisotopicMass	405.024182
CLogP	4.4039
CLogS	-7.43
H Acceptors	6
TotalSurfaceArea	299.35
Relative PSA	0.35714
PolarSurfaceArea	149.18
Druglikeness	-7.3451
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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