(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

Formula:C22H27N3O3S Mutagenic:high Tumorigenic:low Reproductive Effective:none (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.

MolName	(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
MolecularFormula	C22H27N3O3S
Smiles	O=C(CN(C(/C(/S1)=C/c(cc2)ccc2N2CCCC2)=O)C1=O)N1CCCCCC1
InChI	InChI=1S/C22H27N3O3S/c26-20(24-13-3-1-2-4-14-24)16-25-21(27)19(29-22(25)28)15-17-7-9-18(10-8-17)23-11-5-6-12-23/h7-10,15H,1-6,11-14,16H2
InChIK	NQWYCSMJSFVTAE-UHFFFAOYSA-N
TotalMolweight	413.54
Molweight	413.54
MonoisotopicMass	413.177312
CLogP	3.0585
CLogS	-4.14
H Acceptors	6
TotalSurfaceArea	310.47
Relative PSA	0.21664
PolarSurfaceArea	86.23
Druglikeness	1.1339
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	limit! methylene-thiazolidine-2,4-dione
Shape Index	0.58621
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	12
Symmetricatoms	7
Amides	2
Amines	1
Aromatic Amines	1
StereoCon

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1 - (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

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