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| SMILES: | S(OC1C(NC(=O)c2ccccc2)C(OC1C1CC(CC1)(C)C)OCC)(=O)(=O)C |
| InChI: | InChI=1/C21H31NO6S/c1-5-26-20-16(22-19(23)14-9-7-6-8-10-14)18(28-29(4,24)25)17(27-20)15-11-12-21(2,3)13-15/h6-10,15-18,20H,5,11-13H2,1-4H3,(H,22,23)/t15-,16-,17+,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=116.28 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.546 g/mol | logS: -5.22839 | SlogP: 2.7175 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.225003 | Sterimol/B1: 2.54808 | Sterimol/B2: 3.84361 | Sterimol/B3: 5.41949 | |||
| Sterimol/B4: 10.9303 | Sterimol/L: 16.4834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.669 | Positive charged surface: 427.186 | Negative charged surface: 236.483 | Volume: 402.25 | |||
| Hydrophobic surface: 535.801 | Hydrophilic surface: 127.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.