2-[[5-nitro-2-[(2E)-2-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:C27H20N6O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-nitro-2-[(2E)-2-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[5-nitro-2-[(2E)-2-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C27H20N6O6S2 |
| Smiles | [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)=O |
| InChI | InChI=1S/C27H20N6O6S2/c34-27(35)21-9-4-5-10-22(21)31-41(38,39)24-15-20(33(36)37)12-13-23(24)29-28-16-19-17-32(25-11-6-14-40-25)30-26(19)18-7-2-1-3-8-18/h1-17,29,31H,(H,34,35) |
| InChIK | UWEQJEFFJDBKKX-UHFFFAOYSA-N |
| TotalMolweight | 588.624 |
| Molweight | 588.624 |
| MonoisotopicMass | 588.088574 |
| CLogP | 4.758 |
| CLogS | -7.07 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 420.23 |
| Relative PSA | 0.37544 |
| PolarSurfaceArea | 208.12 |
| Druglikeness | -0.075425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.41463 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[5-nitro-2-[(2E)-2-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid | 2 - 2-[[5-nitro-2-[(2E)-2-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
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