4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

Formula:C31H32N5OClS Mutagenic:none Tumorigenic:none Reproductive Effective:low 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one is not a drug-like molecule.

MolName	4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
MolecularFormula	C31H32N5OClS
Smiles	O=C(CCCSc1nnc(-c(cccc2)c2Cl)n1-c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C31H32ClN5OS/c32-28-17-8-7-16-27(28)30-33-34-31(37(30)26-14-5-2-6-15-26)39-24-10-18-29(38)36-22-20-35(21-23-36)19-9-13-25-11-3-1-4-12-25/h1-9,11-17H,10,18-24H2
InChIK	UGWGQXQBCVWBOE-UHFFFAOYSA-N
TotalMolweight	558.148
Molweight	558.148
MonoisotopicMass	557.201607
CLogP	6.4676
CLogS	-8.639
H Acceptors	6
TotalSurfaceArea	433.6
Relative PSA	0.15323
PolarSurfaceArea	79.56
Druglikeness	7.6196
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.58974
Fragments	1
Non HAtoms	39
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	10
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	10
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	3
BasicNitrogens	1
StereoCon

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1 - 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one | 2 - 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

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