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| SMILES: | S(=O)(=O)([O-])CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3O)CC(O )CC1)C |
| InChI: | InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.5132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.705 g/mol | logS: -6.53265 | SlogP: 3.0547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592181 | Sterimol/B1: 2.00534 | Sterimol/B2: 4.35617 | Sterimol/B3: 4.75703 | |||
| Sterimol/B4: 6.84835 | Sterimol/L: 23.1866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.532 | Positive charged surface: 517.173 | Negative charged surface: 244.359 | Volume: 482.25 | |||
| Hydrophobic surface: 477.689 | Hydrophilic surface: 283.843 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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