2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C23H19N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H19N5O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nc(cccc3)c3n2Cc2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C23H19N5O3S/c29-22(26-24-14-17-10-12-19(13-11-17)28(30)31)16-32-23-25-20-8-4-5-9-21(20)27(23)15-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,26,29) |
| InChIK | YPPGHQWUSSSSJB-UHFFFAOYSA-N |
| TotalMolweight | 445.502 |
| Molweight | 445.502 |
| MonoisotopicMass | 445.12086 |
| CLogP | 3.6544 |
| CLogS | -5.156 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 337.99 |
| Relative PSA | 0.30107 |
| PolarSurfaceArea | 130.4 |
| Druglikeness | 1.1333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
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