(4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzothiepin-5-one
Formula:C15H12OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzothiepin-5-one is a drug-like molecule.
| MolName | (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzothiepin-5-one |
| MolecularFormula | C15H12OS2 |
| Smiles | O=C(c(cccc1)c1SCC1)/C1=C/c1cccs1 |
| InChI | InChI=1S/C15H12OS2/c16-15-11(10-12-4-3-8-17-12)7-9-18-14-6-2-1-5-13(14)15/h1-6,8,10H,7,9H2 |
| InChIK | GSGWYVOETYZITA-UHFFFAOYSA-N |
| TotalMolweight | 272.391 |
| Molweight | 272.391 |
| MonoisotopicMass | 272.032955 |
| CLogP | 3.2541 |
| CLogS | -4.87 |
| H Acceptors | 1 |
| TotalSurfaceArea | 202.93 |
| Relative PSA | 0.25078 |
| PolarSurfaceArea | 70.61 |
| Druglikeness | 2.5842 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| StereoCon |
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