2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C25H21N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C25H21N5O3S |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CSc2nc(cccc3)c3n2Cc2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C25H21N5O3S/c31-24(28-26-16-8-12-20-11-4-6-14-22(20)30(32)33)18-34-25-27-21-13-5-7-15-23(21)29(25)17-19-9-2-1-3-10-19/h1-16H,17-18H2,(H,28,31) |
| InChIK | CLLYKSAPCHNZJF-UHFFFAOYSA-N |
| TotalMolweight | 471.54 |
| Molweight | 471.54 |
| MonoisotopicMass | 471.13651 |
| CLogP | 3.6727 |
| CLogS | -5.448 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 364.49 |
| Relative PSA | 0.27918 |
| PolarSurfaceArea | 130.4 |
| Druglikeness | 1.1854 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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