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| SMILES: | ClC(Cl)(Cl)C(NC(=O)CF)NC(=S)Nc1ccc(S(=O)(=O)N)cc1 |
| InChI: | InChI=1/C11H12Cl3FN4O3S2/c12-11(13,14)9(18-8(20)5-15)19-10(23)17-6-1-3-7(4-2-6)24(16,21)22/h1-4,9H,5H2,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.5577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.731 g/mol | logS: -5.65619 | SlogP: 1.8223 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0492254 | Sterimol/B1: 3.10573 | Sterimol/B2: 3.76776 | Sterimol/B3: 4.93239 | |||
| Sterimol/B4: 5.84836 | Sterimol/L: 16.2683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.441 | Positive charged surface: 227.351 | Negative charged surface: 372.089 | Volume: 315.375 | |||
| Hydrophobic surface: 161.717 | Hydrophilic surface: 437.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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