2-[(Z)-C-(4-chloro-3-nitrophenyl)-N-(4-sulfamoylanilino)carbonimidoyl]benzoic acid
Formula:C20H15N4O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-C-(4-chloro-3-nitrophenyl)-N-(4-sulfamoylanilino)carbonimidoyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-C-(4-chloro-3-nitrophenyl)-N-(4-sulfamoylanilino)carbonimidoyl]benzoic acid |
| MolecularFormula | C20H15N4O6ClS |
| Smiles | NS(c(cc1)ccc1N/N=C(/c(cc1)cc([N+]([O-])=O)c1Cl)\c(cccc1)c1C(O)=O)(=O)=O |
| InChI | InChI=1S/C20H15ClN4O6S/c21-17-10-5-12(11-18(17)25(28)29)19(15-3-1-2-4-16(15)20(26)27)24-23-13-6-8-14(9-7-13)32(22,30)31/h1-11,23H,(H,26,27)(H2,22,30,31) |
| InChIK | OMUQFQMBYPOHNY-UHFFFAOYSA-N |
| TotalMolweight | 474.88 |
| Molweight | 474.88 |
| MonoisotopicMass | 474.040083 |
| CLogP | 3.9711 |
| CLogS | -6.033 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 327.5 |
| Relative PSA | 0.37673 |
| PolarSurfaceArea | 176.05 |
| Druglikeness | -6.9233 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-C-(4-chloro-3-nitrophenyl)-N-(4-sulfamoylanilino)carbonimidoyl]benzoic acid | 2 - 2-[(Z)-C-(4-chloro-3-nitrophenyl)-N-(4-sulfamoylanilino)carbonimidoyl]benzoic acid
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