(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

Formula:C30H26N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is not a drug-like molecule.

MolName	(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
MolecularFormula	C30H26N4O4S
Smiles	N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c1cn(-c2ccccc2)nc1-c1cc(OCc2ccccc2)ccc1
InChI	InChI=1S/C30H26N4O4S/c31-18-24(30(35)32-26-14-15-39(36,37)21-26)16-25-19-34(27-11-5-2-6-12-27)33-29(25)23-10-7-13-28(17-23)38-20-22-8-3-1-4-9-22/h1-13,16-17,19,26H,14-15,20-21H2,(H,32,35)/t26-/m1/s1
InChIK	LRPUFCQUEZXNEE-AREMUKBSSA-N
TotalMolweight	538.626
Molweight	538.626
MonoisotopicMass	538.167476
CLogP	2.9104
CLogS	-5.661
H Acceptors	8
H Donors	1
TotalSurfaceArea	408.75
Relative PSA	0.23114
PolarSurfaceArea	122.46
Druglikeness	-6.4734
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.48718
Fragments	1
Non HAtoms	39
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	7
Symmetricatoms	5
Amides	1
Aromatic Nitrogens	2
StereoCon	racemate

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1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

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