(E)-3-(1,3-benzodioxol-5-yl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

Formula:C20H14N2O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
MolecularFormula	C20H14N2O3S
Smiles	C#CCSc1nc(cccc2)c2n1C(/C=C/c(cc1)cc2c1OCO2)=O
InChI	InChI=1S/C20H14N2O3S/c1-2-11-26-20-21-15-5-3-4-6-16(15)22(20)19(23)10-8-14-7-9-17-18(12-14)25-13-24-17/h1,3-10,12H,11,13H2
InChIK	ZGZYPVFINTVHOK-UHFFFAOYSA-N
TotalMolweight	362.408
Molweight	362.408
MonoisotopicMass	362.072513
CLogP	4.1428
CLogS	-5.334
H Acceptors	5
TotalSurfaceArea	275.15
Relative PSA	0.24848
PolarSurfaceArea	78.65
Druglikeness	0.96118
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	5
Aromatic Nitrogens	2
StereoCon

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