4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-(3-oxocyclohexylidene)amino]benzamide
Formula:C21H20N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-(3-oxocyclohexylidene)amino]benzamide is a drug-like molecule.
| MolName | 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-(3-oxocyclohexylidene)amino]benzamide |
| MolecularFormula | C21H20N4O2S |
| Smiles | O=C(c1ccc(CSc2nc(cccc3)c3[nH]2)cc1)N/N=C(/CCC1)\CC1=O |
| InChI | InChI=1S/C21H20N4O2S/c26-17-5-3-4-16(12-17)24-25-20(27)15-10-8-14(9-11-15)13-28-21-22-18-6-1-2-7-19(18)23-21/h1-2,6-11H,3-5,12-13H2,(H,22,23)(H,25,27) |
| InChIK | LJCPZXKUCGVEDN-UHFFFAOYSA-N |
| TotalMolweight | 392.482 |
| Molweight | 392.482 |
| MonoisotopicMass | 392.130696 |
| CLogP | 4.047 |
| CLogS | -5.644 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 298.67 |
| Relative PSA | 0.30636 |
| PolarSurfaceArea | 112.51 |
| Druglikeness | -0.42119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-(3-oxocyclohexylidene)amino]benzamide | 2 - 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(Z)-(3-oxocyclohexylidene)amino]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off