2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
Formula:C25H21N4OBrS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide is not a drug-like molecule.
| MolName | 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C25H21N4OBrS |
| Smiles | O=C(CSc1nc(cccc2)c2n1Cc1ccccc1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C25H21BrN4OS/c26-21(15-19-9-3-1-4-10-19)16-27-29-24(31)18-32-25-28-22-13-7-8-14-23(22)30(25)17-20-11-5-2-6-12-20/h1-16H,17-18H2,(H,29,31) |
| InChIK | JGGJUKZZMKMPFL-UHFFFAOYSA-N |
| TotalMolweight | 505.439 |
| Molweight | 505.439 |
| MonoisotopicMass | 504.061942 |
| CLogP | 5.3573 |
| CLogS | -5.821 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 357.66 |
| Relative PSA | 0.19946 |
| PolarSurfaceArea | 84.58 |
| Druglikeness | 1.1033 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
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