2-[3-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]indol-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide

Formula:C21H16N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[3-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]indol-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide is a drug-like molecule.

MolName	2-[3-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]indol-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
MolecularFormula	C21H16N4O3S
Smiles	NC(/C(/C#N)=C\c1cn(CC(Nc(cc2)cc3c2OCO3)=O)c2c1cccc2)=S
InChI	InChI=1S/C21H16N4O3S/c22-9-13(21(23)29)7-14-10-25(17-4-2-1-3-16(14)17)11-20(26)24-15-5-6-18-19(8-15)28-12-27-18/h1-8,10H,11-12H2,(H2,23,29)(H,24,26)
InChIK	QZBNJKUNTZGUMH-UHFFFAOYSA-N
TotalMolweight	404.449
Molweight	404.449
MonoisotopicMass	404.094311
CLogP	2.3268
CLogS	-5.162
H Acceptors	7
H Donors	2
TotalSurfaceArea	307.7
Relative PSA	0.35164
PolarSurfaceArea	134.39
Druglikeness	-1.031
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	5
Amides	1
Aromatic Nitrogens	1
StereoCon

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1 - 2-[3-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]indol-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide | 2 - 2-[3-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]indol-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide

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