2,4,5-trichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]benzenesulfonamide
Formula:C13H8N3O4Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2,4,5-trichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]benzenesulfonamide is a drug-like molecule.
| MolName | 2,4,5-trichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]benzenesulfonamide |
| MolecularFormula | C13H8N3O4Cl3S |
| Smiles | [O-][N+](c1cccc(/C=N\NS(c(c(Cl)c2)cc(Cl)c2Cl)(=O)=O)c1)=O |
| InChI | InChI=1S/C13H8Cl3N3O4S/c14-10-5-12(16)13(6-11(10)15)24(22,23)18-17-7-8-2-1-3-9(4-8)19(20)21/h1-7,18H |
| InChIK | KICWOPKALKLLAT-UHFFFAOYSA-N |
| TotalMolweight | 408.649 |
| Molweight | 408.649 |
| MonoisotopicMass | 406.930108 |
| CLogP | 3.1735 |
| CLogS | -4.584 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 267.75 |
| Relative PSA | 0.30614 |
| PolarSurfaceArea | 112.73 |
| Druglikeness | -3.0317 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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