(4Z)-4-[(4-chlorophenyl)methylidene]-3-(phenylsulfanylmethyl)-1,2-oxazol-5-one
Formula:C17H12NO2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-chlorophenyl)methylidene]-3-(phenylsulfanylmethyl)-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-chlorophenyl)methylidene]-3-(phenylsulfanylmethyl)-1,2-oxazol-5-one |
| MolecularFormula | C17H12NO2ClS |
| Smiles | O=C1ON=C(CSc2ccccc2)/C1=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C17H12ClNO2S/c18-13-8-6-12(7-9-13)10-15-16(19-21-17(15)20)11-22-14-4-2-1-3-5-14/h1-10H,11H2 |
| InChIK | QHMFOHRUEKIWDB-UHFFFAOYSA-N |
| TotalMolweight | 329.806 |
| Molweight | 329.806 |
| MonoisotopicMass | 329.027726 |
| CLogP | 4.8303 |
| CLogS | -5.225 |
| H Acceptors | 3 |
| TotalSurfaceArea | 241.62 |
| Relative PSA | 0.21538 |
| PolarSurfaceArea | 63.96 |
| Druglikeness | -0.75668 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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