3-nitro-4-[(2Z)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
Formula:C25H18N6O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-nitro-4-[(2Z)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide is not a drug-like molecule.
| MolName | 3-nitro-4-[(2Z)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide |
| MolecularFormula | C25H18N6O6S |
| Smiles | NS(c(cc1)cc([N+]([O-])=O)c1N/N=C\c1cn(-c2ccccc2)nc1C1=Cc(cccc2)c2OC1=O)(=O)=O |
| InChI | InChI=1S/C25H18N6O6S/c26-38(35,36)19-10-11-21(22(13-19)31(33)34)28-27-14-17-15-30(18-7-2-1-3-8-18)29-24(17)20-12-16-6-4-5-9-23(16)37-25(20)32/h1-15,28H,(H2,26,35,36) |
| InChIK | JHXCDSDLYAGTAZ-UHFFFAOYSA-N |
| TotalMolweight | 530.52 |
| Molweight | 530.52 |
| MonoisotopicMass | 530.100854 |
| CLogP | 2.9991 |
| CLogS | -4.978 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 376.45 |
| Relative PSA | 0.3669 |
| PolarSurfaceArea | 182.87 |
| Druglikeness | -0.91908 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.44737 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-4-[(2Z)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide | 2 - 3-nitro-4-[(2Z)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
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