[3-benzoyloxy-4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] benzoate
Formula:C28H20N3O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[3-benzoyloxy-4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [3-benzoyloxy-4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C28H20N3O4ClS |
| Smiles | O=C(c1ccccc1)Oc1cc(OC(c2ccccc2)=O)c(/C=N\NC(Nc2cccc(Cl)c2)=S)cc1 |
| InChI | InChI=1S/C28H20ClN3O4S/c29-22-12-7-13-23(16-22)31-28(37)32-30-18-21-14-15-24(35-26(33)19-8-3-1-4-9-19)17-25(21)36-27(34)20-10-5-2-6-11-20/h1-18H,(H2,31,32,37) |
| InChIK | BWQQNEMBEIUCNY-UHFFFAOYSA-N |
| TotalMolweight | 530.003 |
| Molweight | 530.003 |
| MonoisotopicMass | 529.086304 |
| CLogP | 7.0592 |
| CLogS | -7.997 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 403.85 |
| Relative PSA | 0.26869 |
| PolarSurfaceArea | 121.11 |
| Druglikeness | 2.0847 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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