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| SMILES: | Clc1ccc(cc1)C(=O)NC(C(=O)NCCc1ccc(S(=O)(=O)N)cc1)C |
| InChI: | InChI=1/C18H20ClN3O4S/c1-12(22-18(24)14-4-6-15(19)7-5-14)17(23)21-11-10-13-2-8-16(9-3-13)27(20,25)26/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,24)(H2,20,25,26)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.7116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.894 g/mol | logS: -4.82106 | SlogP: 1.46457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0330804 | Sterimol/B1: 2.16924 | Sterimol/B2: 2.52475 | Sterimol/B3: 4.78363 | |||
| Sterimol/B4: 7.44845 | Sterimol/L: 22.4656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.946 | Positive charged surface: 345.374 | Negative charged surface: 338.572 | Volume: 356.875 | |||
| Hydrophobic surface: 458.042 | Hydrophilic surface: 225.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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Ions/Tautomers related molecules
