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| SMILES: | S(=O)(=O)([O-])CCNC(=O)CCC(C)C1CCC2C3C(CC(O)C12C)C1(C(CC(O)C C1)CC3)C |
| InChI: | InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18+,19+,20+,21+,22+,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.3012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.705 g/mol | logS: -5.90575 | SlogP: 3.0547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.080004 | Sterimol/B1: 3.1871 | Sterimol/B2: 4.28862 | Sterimol/B3: 5.67657 | |||
| Sterimol/B4: 5.71397 | Sterimol/L: 21.6527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.815 | Positive charged surface: 499.195 | Negative charged surface: 255.62 | Volume: 478.75 | |||
| Hydrophobic surface: 475.433 | Hydrophilic surface: 279.382 | |||||
| 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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