4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
Formula:C23H18N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide |
| MolecularFormula | C23H18N4O3S |
| Smiles | O=C(c1ccc(CSc2nc(cccc3)c3[nH]2)cc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C23H18N4O3S/c28-22(27-24-12-16-7-10-20-21(11-16)30-14-29-20)17-8-5-15(6-9-17)13-31-23-25-18-3-1-2-4-19(18)26-23/h1-12H,13-14H2,(H,25,26)(H,27,28) |
| InChIK | IWFXUORJYHTJBS-UHFFFAOYSA-N |
| TotalMolweight | 430.487 |
| Molweight | 430.487 |
| MonoisotopicMass | 430.109961 |
| CLogP | 5.1161 |
| CLogS | -6.841 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 321.19 |
| Relative PSA | 0.30655 |
| PolarSurfaceArea | 113.9 |
| Druglikeness | 4.7299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide | 2 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
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