[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C27H27N2OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C27H27N2OClS |
| Smiles | O=C(c1ccc(CSc(cc2)ccc2Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C27H27ClN2OS/c28-25-12-14-26(15-13-25)32-21-23-8-10-24(11-9-23)27(31)30-19-17-29(18-20-30)16-4-7-22-5-2-1-3-6-22/h1-15H,16-21H2 |
| InChIK | IPGKNACTLAUPJE-UHFFFAOYSA-N |
| TotalMolweight | 463.043 |
| Molweight | 463.043 |
| MonoisotopicMass | 462.15326 |
| CLogP | 6.19 |
| CLogS | -5.833 |
| H Acceptors | 3 |
| TotalSurfaceArea | 359.6 |
| Relative PSA | 0.10464 |
| PolarSurfaceArea | 48.85 |
| Druglikeness | 8.2754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone | 2 - [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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