(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

Formula:C17H16N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is a drug-like molecule.

MolName	(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
MolecularFormula	C17H16N4O3S
Smiles	N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c1c(-c2ccccc2)[nH]nc1
InChI	InChI=1S/C17H16N4O3S/c18-9-13(17(22)20-15-6-7-25(23,24)11-15)8-14-10-19-21-16(14)12-4-2-1-3-5-12/h1-5,8,10,15H,6-7,11H2,(H,19,21)(H,20,22)/t15-/m1/s1
InChIK	VBAFMJVCBNIWTM-OAHLLOKOSA-N
TotalMolweight	356.405
Molweight	356.405
MonoisotopicMass	356.094311
CLogP	0.2871
CLogS	-3.158
H Acceptors	7
H Donors	2
TotalSurfaceArea	265.84
Relative PSA	0.34457
PolarSurfaceArea	124.09
Druglikeness	-1.5318
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
Symmetricatoms	3
Amides	1
Aromatic Nitrogens	2
StereoCon	racemate

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