(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one

Formula:C21H22NO3ClS Mutagenic:none Tumorigenic:low Reproductive Effective:low (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
MolecularFormula	C21H22NO3ClS
Smiles	O=C(/C=C/c1cccc(Cl)c1)c(cc1)ccc1S(N1CCCCCC1)(=O)=O
InChI	InChI=1S/C21H22ClNO3S/c22-19-7-5-6-17(16-19)8-13-21(24)18-9-11-20(12-10-18)27(25,26)23-14-3-1-2-4-15-23/h5-13,16H,1-4,14-15H2
InChIK	ZWTPHKIVEKGYHV-UHFFFAOYSA-N
TotalMolweight	403.929
Molweight	403.929
MonoisotopicMass	403.100891
CLogP	4.4586
CLogS	-4.941
H Acceptors	4
TotalSurfaceArea	300.63
Relative PSA	0.15025
PolarSurfaceArea	62.83
Druglikeness	-0.16391
Mutagenic	none
Tumorigenic	low
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	6
Amides	1
StereoCon

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