4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoic acid
Formula:C16H15N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C16H15N3O2S |
| Smiles | OC(c1ccc(/C=N\NC(NCc2ccccc2)=S)cc1)=O |
| InChI | InChI=1S/C16H15N3O2S/c20-15(21)14-8-6-13(7-9-14)11-18-19-16(22)17-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21)(H2,17,19,22) |
| InChIK | DVEDKZZSSVYMMP-UHFFFAOYSA-N |
| TotalMolweight | 313.38 |
| Molweight | 313.38 |
| MonoisotopicMass | 313.088497 |
| CLogP | 2.7867 |
| CLogS | -4.15 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 251.27 |
| Relative PSA | 0.35249 |
| PolarSurfaceArea | 105.81 |
| Druglikeness | 2.4845 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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