(3Z,5Z)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
Formula:C19H14OBr2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z,5Z)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one is not a drug-like molecule.
| MolName | (3Z,5Z)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one |
| MolecularFormula | C19H14OBr2S |
| Smiles | O=C(/C(/CSC1)=C/c2cc(Br)ccc2)/C1=C/c1cccc(Br)c1 |
| InChI | InChI=1S/C19H14Br2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2 |
| InChIK | HGFNERWBYXJBFK-UHFFFAOYSA-N |
| TotalMolweight | 450.193 |
| Molweight | 450.193 |
| MonoisotopicMass | 447.913207 |
| CLogP | 5.5313 |
| CLogS | -6.055 |
| H Acceptors | 1 |
| TotalSurfaceArea | 268.96 |
| Relative PSA | 0.11351 |
| PolarSurfaceArea | 42.37 |
| Druglikeness | -0.88176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 10 |
| StereoCon |
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