(4E)-1,1-bis(benzylsulfanyl)-5-phenylpenta-1,4-dien-3-one
Formula:C25H22OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1,1-bis(benzylsulfanyl)-5-phenylpenta-1,4-dien-3-one is not a drug-like molecule.
| MolName | (4E)-1,1-bis(benzylsulfanyl)-5-phenylpenta-1,4-dien-3-one |
| MolecularFormula | C25H22OS2 |
| Smiles | O=C(/C=C/c1ccccc1)C=C(SCc1ccccc1)SCc1ccccc1 |
| InChI | InChI=1S/C25H22OS2/c26-24(17-16-21-10-4-1-5-11-21)18-25(27-19-22-12-6-2-7-13-22)28-20-23-14-8-3-9-15-23/h1-18H,19-20H2 |
| InChIK | YJXOJYVTVHWZIS-UHFFFAOYSA-N |
| TotalMolweight | 402.581 |
| Molweight | 402.581 |
| MonoisotopicMass | 402.111205 |
| CLogP | 6.638 |
| CLogS | -6.805 |
| H Acceptors | 1 |
| TotalSurfaceArea | 324.24 |
| Relative PSA | 0.1481 |
| PolarSurfaceArea | 67.67 |
| Druglikeness | 1.2036 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 12 |
| StereoCon |
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