2-[[4-[(2Z)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C21H15N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(2Z)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C21H15N5O6S |
| Smiles | N#Cc1ccc(/C=N\Nc(ccc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c2)c2[N+]([O-])=O)cc1 |
| InChI | InChI=1S/C21H15N5O6S/c22-12-14-5-7-15(8-6-14)13-23-24-19-10-9-16(11-20(19)26(29)30)33(31,32)25-18-4-2-1-3-17(18)21(27)28/h1-11,13,24-25H,(H,27,28) |
| InChIK | MNJZVVCUGYRXMM-UHFFFAOYSA-N |
| TotalMolweight | 465.445 |
| Molweight | 465.445 |
| MonoisotopicMass | 465.074305 |
| CLogP | 3.5391 |
| CLogS | -5.728 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 338.52 |
| Relative PSA | 0.39327 |
| PolarSurfaceArea | 185.85 |
| Druglikeness | -12.303 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| 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-[[4-[(2Z)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-[(4-cyanophenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
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