(E)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-cyano-3-phenylprop-2-enamide

Formula:C22H23N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-cyano-3-phenylprop-2-enamide is a drug-like molecule.

MolName	(E)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-cyano-3-phenylprop-2-enamide
MolecularFormula	C22H23N3O3S
Smiles	N#C/C(/C(Nc1cccc(S(N2CCCCCC2)(=O)=O)c1)=O)=C\c1ccccc1
InChI	InChI=1S/C22H23N3O3S/c23-17-19(15-18-9-4-3-5-10-18)22(26)24-20-11-8-12-21(16-20)29(27,28)25-13-6-1-2-7-14-25/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,24,26)
InChIK	DHXBNDAZHBXOIQ-UHFFFAOYSA-N
TotalMolweight	409.509
Molweight	409.509
MonoisotopicMass	409.146012
CLogP	3.5371
CLogS	-4.135
H Acceptors	6
H Donors	1
TotalSurfaceArea	316.59
Relative PSA	0.22171
PolarSurfaceArea	98.65
Druglikeness	-9.932
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	6
Amides	2
StereoCon

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