[3-benzoyloxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate
Formula:C28H21N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[3-benzoyloxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [3-benzoyloxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate |
| MolecularFormula | C28H21N3O4S |
| Smiles | O=C(c1ccccc1)Oc1cc(OC(c2ccccc2)=O)c(/C=N\NC(Nc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C28H21N3O4S/c32-26(20-10-4-1-5-11-20)34-24-17-16-22(19-29-31-28(36)30-23-14-8-3-9-15-23)25(18-24)35-27(33)21-12-6-2-7-13-21/h1-19H,(H2,30,31,36) |
| InChIK | FKGLQJXVLCIEKZ-UHFFFAOYSA-N |
| TotalMolweight | 495.558 |
| Molweight | 495.558 |
| MonoisotopicMass | 495.125277 |
| CLogP | 6.4532 |
| CLogS | -7.261 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 388.43 |
| Relative PSA | 0.27936 |
| PolarSurfaceArea | 121.11 |
| Druglikeness | 2.0107 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - [3-benzoyloxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate | 2 - [3-benzoyloxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate
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