[3-benzoyloxy-4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
Formula:C22H17N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-benzoyloxy-4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [3-benzoyloxy-4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate |
| MolecularFormula | C22H17N3O4S |
| Smiles | NC(N/N=C\c(ccc(OC(c1ccccc1)=O)c1)c1OC(c1ccccc1)=O)=S |
| InChI | InChI=1S/C22H17N3O4S/c23-22(30)25-24-14-17-11-12-18(28-20(26)15-7-3-1-4-8-15)13-19(17)29-21(27)16-9-5-2-6-10-16/h1-14H,(H3,23,25,30) |
| InChIK | MUVRDNDLFCMCFY-UHFFFAOYSA-N |
| TotalMolweight | 419.46 |
| Molweight | 419.46 |
| MonoisotopicMass | 419.093977 |
| CLogP | 4.393 |
| CLogS | -5.838 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 325.73 |
| Relative PSA | 0.34483 |
| PolarSurfaceArea | 135.1 |
| Druglikeness | 1.9903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [3-benzoyloxy-4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate | 2 - [3-benzoyloxy-4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
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