[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

Formula:C21H21N3O7S Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.

MolName	[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
MolecularFormula	C21H21N3O7S
Smiles	[O-][N+](c1ccc(/C=C/C(OCC(Nc2cccc(S(N3CCCC3)(=O)=O)c2)=O)=O)cc1)=O
InChI	InChI=1S/C21H21N3O7S/c25-20(15-31-21(26)11-8-16-6-9-18(10-7-16)24(27)28)22-17-4-3-5-19(14-17)32(29,30)23-12-1-2-13-23/h3-11,14H,1-2,12-13,15H2,(H,22,25)
InChIK	RYQJVYKRNIXHRG-UHFFFAOYSA-N
TotalMolweight	459.478
Molweight	459.478
MonoisotopicMass	459.110022
CLogP	1.6374
CLogS	-3.686
H Acceptors	10
H Donors	1
TotalSurfaceArea	334.33
Relative PSA	0.32929
PolarSurfaceArea	146.98
Druglikeness	-12.978
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.625
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	5
Amides	2
AcidicOxygens	1
StereoCon

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