[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

Formula:C29H32N4O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is not a drug-like molecule.

MolName	[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
MolecularFormula	C29H32N4O5S
Smiles	CCCn1c(C)c(/C=C(\C(OCC(N(CC2)CCN2S(c2cc3ccccc3cc2)(=O)=O)=O)=O)/C#N)cc1C
InChI	InChI=1S/C29H32N4O5S/c1-4-11-33-21(2)16-25(22(33)3)17-26(19-30)29(35)38-20-28(34)31-12-14-32(15-13-31)39(36,37)27-10-9-23-7-5-6-8-24(23)18-27/h5-10,16-18H,4,11-15,20H2,1-3H3
InChIK	CVGJWONHDMULGY-UHFFFAOYSA-N
TotalMolweight	548.662
Molweight	548.662
MonoisotopicMass	548.209341
CLogP	3.6073
CLogS	-3.625
H Acceptors	9
TotalSurfaceArea	417.52
Relative PSA	0.2208
PolarSurfaceArea	121.09
Druglikeness	2.5862
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.58974
Fragments	1
Non HAtoms	39
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	12
Symmetricatoms	3
Amides	2
Aromatic Nitrogens	1
StereoCon

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