[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
Formula:C21H21N3O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate |
| MolecularFormula | C21H21N3O2Cl2S |
| Smiles | O=C(c(ccc(Cl)c1)c1Cl)Oc1ccc(/C=N\NC(NC2CCCCC2)=S)cc1 |
| InChI | InChI=1S/C21H21Cl2N3O2S/c22-15-8-11-18(19(23)12-15)20(27)28-17-9-6-14(7-10-17)13-24-26-21(29)25-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H2,25,26,29) |
| InChIK | JAHNGWXJORZSIC-UHFFFAOYSA-N |
| TotalMolweight | 450.389 |
| Molweight | 450.389 |
| MonoisotopicMass | 449.073151 |
| CLogP | 6.0817 |
| CLogS | -7.33 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 339.8 |
| Relative PSA | 0.25153 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -2.535 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon |
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