4-[[(E)-2-cyano-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
Formula:C21H13N5O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-2-cyano-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide is not a drug-like molecule.
| MolName | 4-[[(E)-2-cyano-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide |
| MolecularFormula | C21H13N5O6S2 |
| Smiles | NS(c(cc1)ccc1N/C=C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)\C#N)(=O)=O |
| InChI | InChI=1S/C21H13N5O6S2/c22-9-13(10-24-14-1-4-16(5-2-14)34(23,30)31)20-25-18(11-33-20)17-8-12-7-15(26(28)29)3-6-19(12)32-21(17)27/h1-8,10-11,24H,(H2,23,30,31) |
| InChIK | BYAVWTDPLZBXML-UHFFFAOYSA-N |
| TotalMolweight | 495.495 |
| Molweight | 495.495 |
| MonoisotopicMass | 495.030725 |
| CLogP | 0.3228 |
| CLogS | -4.699 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 345.09 |
| Relative PSA | 0.44528 |
| PolarSurfaceArea | 217.61 |
| Druglikeness | -5.0803 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(E)-2-cyano-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide | 2 - 4-[[(E)-2-cyano-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
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