2-[[5-nitro-2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:C21H15N5O10S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-nitro-2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[5-nitro-2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C21H15N5O10S |
| Smiles | [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C21H15N5O10S/c27-21(28)14-3-1-2-4-15(14)24-37(33,34)20-8-13(25(29)30)5-6-16(20)23-22-10-12-7-18-19(36-11-35-18)9-17(12)26(31)32/h1-10,23-24H,11H2,(H,27,28) |
| InChIK | PXEIXVPMKOFNIW-UHFFFAOYSA-N |
| TotalMolweight | 529.441 |
| Molweight | 529.441 |
| MonoisotopicMass | 529.053965 |
| CLogP | 2.8933 |
| CLogS | -6.126 |
| H Acceptors | 15 |
| H Donors | 3 |
| TotalSurfaceArea | 360.74 |
| Relative PSA | 0.47123 |
| PolarSurfaceArea | 226.34 |
| Druglikeness | -4.0484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2-[[5-nitro-2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid | 2 - 2-[[5-nitro-2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
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