2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
Formula:C24H22N4O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C24H22N4O6S2 |
| Smiles | [O-][N+](c1cccc(N(CC(N/N=C\c(cc2)ccc2OC2CSC2)=O)S(c2ccccc2)(=O)=O)c1)=O |
| InChI | InChI=1S/C24H22N4O6S2/c29-24(26-25-14-18-9-11-21(12-10-18)34-22-16-35-17-22)15-27(19-5-4-6-20(13-19)28(30)31)36(32,33)23-7-2-1-3-8-23/h1-14,22H,15-17H2,(H,26,29) |
| InChIK | HYGRERHSMXLYAO-UHFFFAOYSA-N |
| TotalMolweight | 526.593 |
| Molweight | 526.593 |
| MonoisotopicMass | 526.098076 |
| CLogP | 2.1738 |
| CLogS | -6.235 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 377.07 |
| Relative PSA | 0.33429 |
| PolarSurfaceArea | 167.57 |
| Druglikeness | -4.8564 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide | 2 - 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
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