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| SMILES: | Clc1ccc(S(=O)(=O)NC(C(C)C)C(=O)NCCc2ccc(S(=O)(=O)N)cc2)cc1 |
| InChI: | InChI=1/C19H24ClN3O5S2/c1-13(2)18(23-30(27,28)17-9-5-15(20)6-10-17)19(24)22-12-11-14-3-7-16(8-4-14)29(21,25)26/h3-10,13,18,23H,11-12H2,1-2H3,(H,22,24)(H2,21,25,26)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.7364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.002 g/mol | logS: -4.91645 | SlogP: 1.64917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0536817 | Sterimol/B1: 2.34577 | Sterimol/B2: 4.2633 | Sterimol/B3: 4.91438 | |||
| Sterimol/B4: 8.0839 | Sterimol/L: 21.205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.584 | Positive charged surface: 355.8 | Negative charged surface: 370.784 | Volume: 401.375 | |||
| Hydrophobic surface: 459.603 | Hydrophilic surface: 266.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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
