4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
Formula:C23H17N4OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide |
| MolecularFormula | C23H17N4OF3S |
| Smiles | O=C(c1ccc(CSc2nc(cccc3)c3[nH]2)cc1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C23H17F3N4OS/c24-23(25,26)18-6-2-1-5-17(18)13-27-30-21(31)16-11-9-15(10-12-16)14-32-22-28-19-7-3-4-8-20(19)29-22/h1-13H,14H2,(H,28,29)(H,30,31) |
| InChIK | DDIFLTAHDZHQSQ-UHFFFAOYSA-N |
| TotalMolweight | 454.475 |
| Molweight | 454.475 |
| MonoisotopicMass | 454.107515 |
| CLogP | 5.853 |
| CLogS | -6.908 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 330.39 |
| Relative PSA | 0.23748 |
| PolarSurfaceArea | 95.44 |
| Druglikeness | -2.3079 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| 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 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide | 2 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
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