(5E)-2-(1,3-dithiolan-2-ylidene)-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one
Formula:C16H16O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-2-(1,3-dithiolan-2-ylidene)-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one is a drug-like molecule.
| MolName | (5E)-2-(1,3-dithiolan-2-ylidene)-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one |
| MolecularFormula | C16H16O2S2 |
| Smiles | COc1cccc(/C=C(\CCC2=C3SCCS3)/C2=O)c1 |
| InChI | InChI=1S/C16H16O2S2/c1-18-13-4-2-3-11(10-13)9-12-5-6-14(15(12)17)16-19-7-8-20-16/h2-4,9-10H,5-8H2,1H3/b12-9+ |
| InChIK | AECJMANWAZPPTJ-FMIVXFBMSA-N |
| TotalMolweight | 304.433 |
| Molweight | 304.433 |
| MonoisotopicMass | 304.05917 |
| CLogP | 4.2478 |
| CLogS | -4.005 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.92 |
| Relative PSA | 0.25911 |
| PolarSurfaceArea | 76.9 |
| Druglikeness | -3.9252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon |
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