(E)-2-(1,3-dithiepan-2-ylidene)-1,5-diphenylpent-4-ene-1,3-dione
Formula:C22H20O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-dithiepan-2-ylidene)-1,5-diphenylpent-4-ene-1,3-dione is not a drug-like molecule.
| MolName | (E)-2-(1,3-dithiepan-2-ylidene)-1,5-diphenylpent-4-ene-1,3-dione |
| MolecularFormula | C22H20O2S2 |
| Smiles | O=C(/C=C/c1ccccc1)C(C(c1ccccc1)=O)=C1SCCCCS1 |
| InChI | InChI=1S/C22H20O2S2/c23-19(14-13-17-9-3-1-4-10-17)20(22-25-15-7-8-16-26-22)21(24)18-11-5-2-6-12-18/h1-6,9-14H,7-8,15-16H2 |
| InChIK | PJXGJMHHYRLEIW-UHFFFAOYSA-N |
| TotalMolweight | 380.531 |
| Molweight | 380.531 |
| MonoisotopicMass | 380.09047 |
| CLogP | 5.5904 |
| CLogS | -5.633 |
| H Acceptors | 2 |
| TotalSurfaceArea | 294.46 |
| Relative PSA | 0.20736 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | 0.41378 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-dithiepan-2-ylidene)-1,5-diphenylpent-4-ene-1,3-dione | 2 - (E)-2-(1,3-dithiepan-2-ylidene)-1,5-diphenylpent-4-ene-1,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off