S-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylpropyl] benzenecarbothioate
Formula:C22H18N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
S-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylpropyl] benzenecarbothioate is a drug-like molecule.
| MolName | S-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylpropyl] benzenecarbothioate |
| MolecularFormula | C22H18N4O5S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C/C(CSC(c1ccccc1)=O)c1ccccc1)=O |
| InChI | InChI=1S/C22H18N4O5S/c27-22(17-9-5-2-6-10-17)32-15-18(16-7-3-1-4-8-16)14-23-24-20-12-11-19(25(28)29)13-21(20)26(30)31/h1-14,18,24H,15H2/t18-/m1/s1 |
| InChIK | KKTQMQBZWRWOPJ-GOSISDBHSA-N |
| TotalMolweight | 450.474 |
| Molweight | 450.474 |
| MonoisotopicMass | 450.099791 |
| CLogP | 4.1349 |
| CLogS | -6.508 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 337.84 |
| Relative PSA | 0.33844 |
| PolarSurfaceArea | 158.4 |
| Druglikeness | -4.0649 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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