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

Formula:C21H23NO5S Mutagenic:none Tumorigenic:low Reproductive Effective:low (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
MolecularFormula	C21H23NO5S
Smiles	Oc(ccc(/C=C/C(c(cc1)ccc1S(N1CCCCCC1)(=O)=O)=O)c1)c1O
InChI	InChI=1S/C21H23NO5S/c23-19(11-5-16-6-12-20(24)21(25)15-16)17-7-9-18(10-8-17)28(26,27)22-13-3-1-2-4-14-22/h5-12,15,24-25H,1-4,13-14H2
InChIK	GXFSGKQBMVFDCW-UHFFFAOYSA-N
TotalMolweight	401.482
Molweight	401.482
MonoisotopicMass	401.129694
CLogP	3.1612
CLogS	-3.613
H Acceptors	6
H Donors	2
TotalSurfaceArea	297.91
Relative PSA	0.23957
PolarSurfaceArea	103.29
Druglikeness	0.78184
Mutagenic	none
Tumorigenic	low
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	6
Amides	1
StereoCon

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