[4-[(Z)-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C23H19N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C23H19N3O5S |
| Smiles | [O-][N+](c1ccc(CSCC(N/N=C\c(cc2)ccc2OC(c2ccccc2)=O)=O)cc1)=O |
| InChI | InChI=1S/C23H19N3O5S/c27-22(16-32-15-18-6-10-20(11-7-18)26(29)30)25-24-14-17-8-12-21(13-9-17)31-23(28)19-4-2-1-3-5-19/h1-14H,15-16H2,(H,25,27) |
| InChIK | RCGFYSAUWVUHPE-UHFFFAOYSA-N |
| TotalMolweight | 449.486 |
| Molweight | 449.486 |
| MonoisotopicMass | 449.104542 |
| CLogP | 3.9001 |
| CLogS | -6.437 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 343.18 |
| Relative PSA | 0.31167 |
| PolarSurfaceArea | 138.88 |
| Druglikeness | -0.65586 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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