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| SMILES: | s1cccc1C(=O)Nc1sc2c(n1)C(CC(=O)Nc1ccccc1)C1(C(C2)C(CO)(C)C(O )CC1)C |
| InChI: | InChI=1/C27H31N3O4S2/c1-26-11-10-21(32)27(2,15-31)20(26)14-19-23(17(26)13-22(33)28-16-7-4-3-5-8-16)29-25(36-19)30-24(34)18-9-6-12-35-18/h3-9,12,17,20-21,31-32H,10-11,13-15H2,1-2H3,(H,28,33)(H,29,30,34)/t17-,20+,21-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=212.455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.694 g/mol | logS: -6.00384 | SlogP: 4.90117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693633 | Sterimol/B1: 2.13775 | Sterimol/B2: 5.7172 | Sterimol/B3: 6.50606 | |||
| Sterimol/B4: 7.44952 | Sterimol/L: 18.4105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.013 | Positive charged surface: 454.332 | Negative charged surface: 317.681 | Volume: 472 | |||
| Hydrophobic surface: 582.016 | Hydrophilic surface: 189.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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