(4E,6E)-2-(1,3-dithiolan-2-ylidene)-1,7-diphenylhepta-4,6-diene-1,3-dione
Formula:C22H18O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E,6E)-2-(1,3-dithiolan-2-ylidene)-1,7-diphenylhepta-4,6-diene-1,3-dione is not a drug-like molecule.
| MolName | (4E,6E)-2-(1,3-dithiolan-2-ylidene)-1,7-diphenylhepta-4,6-diene-1,3-dione |
| MolecularFormula | C22H18O2S2 |
| Smiles | O=C(/C=C/C=C/c1ccccc1)C(C(c1ccccc1)=O)=C1SCCS1 |
| InChI | InChI=1S/C22H18O2S2/c23-19(14-8-7-11-17-9-3-1-4-10-17)20(22-25-15-16-26-22)21(24)18-12-5-2-6-13-18/h1-14H,15-16H2 |
| InChIK | AICGLACZJDMNAC-UHFFFAOYSA-N |
| TotalMolweight | 378.515 |
| Molweight | 378.515 |
| MonoisotopicMass | 378.07482 |
| CLogP | 5.563 |
| CLogS | -5.405 |
| H Acceptors | 2 |
| TotalSurfaceArea | 293.44 |
| Relative PSA | 0.20808 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | -2.3792 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| StereoCon |
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