2-[[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:C22H18N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is a drug-like molecule.
| MolName | 2-[[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C22H18N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\C=C\c1ccccc1)=O |
| InChI | InChI=1S/C22H18N4O6S/c27-22(28)18-10-4-5-11-19(18)25-33(31,32)17-12-13-20(21(15-17)26(29)30)24-23-14-6-9-16-7-2-1-3-8-16/h1-15,24-25H,(H,27,28) |
| InChIK | NXHYRBMRCYNTLI-UHFFFAOYSA-N |
| TotalMolweight | 466.473 |
| Molweight | 466.473 |
| MonoisotopicMass | 466.094706 |
| CLogP | 3.7218 |
| CLogS | -5.247 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 343.31 |
| Relative PSA | 0.34829 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -4.8517 |
| 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 | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| 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-[[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid | 2 - 2-[[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
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