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

Formula:C32H33N5OCl2S Mutagenic:none Tumorigenic:none Reproductive Effective:low 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is not a drug-like molecule.

MolName	5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
MolecularFormula	C32H33N5OCl2S
Smiles	O=C(CCCCSc1nnc(-c2ccccc2)n1-c(cc1)cc(Cl)c1Cl)N1CCN(C/C=C/c2ccccc2)CC1
InChI	InChI=1S/C32H33Cl2N5OS/c33-28-17-16-27(24-29(28)34)39-31(26-13-5-2-6-14-26)35-36-32(39)41-23-8-7-15-30(40)38-21-19-37(20-22-38)18-9-12-25-10-3-1-4-11-25/h1-6,9-14,16-17,24H,7-8,15,18-23H2
InChIK	IEDUYVNMBAOVSX-UHFFFAOYSA-N
TotalMolweight	606.62
Molweight	606.62
MonoisotopicMass	605.178284
CLogP	7.528
CLogS	-9.645
H Acceptors	6
TotalSurfaceArea	462.78
Relative PSA	0.14357
PolarSurfaceArea	79.56
Druglikeness	4.3096
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.58537
Fragments	1
Non HAtoms	41
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	11
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	11
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	3
BasicNitrogens	1
StereoCon

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

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