2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C25H20N5O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is not a drug-like molecule.
| MolName | 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C25H20N5O3ClS |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CSc2nc(cccc3)c3n2Cc(cccc2)c2Cl)=O)cccc1)=O |
| InChI | InChI=1S/C25H20ClN5O3S/c26-20-11-3-1-9-19(20)16-30-23-14-6-4-12-21(23)28-25(30)35-17-24(32)29-27-15-7-10-18-8-2-5-13-22(18)31(33)34/h1-15H,16-17H2,(H,29,32) |
| InChIK | RTKWNLBGSIGBGZ-UHFFFAOYSA-N |
| TotalMolweight | 505.985 |
| Molweight | 505.985 |
| MonoisotopicMass | 505.097537 |
| CLogP | 4.2787 |
| CLogS | -6.184 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 379.91 |
| Relative PSA | 0.26785 |
| PolarSurfaceArea | 130.4 |
| Druglikeness | 1.2194 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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