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| SMILES: | S(=O)(=O)([O-])CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1) CC3)C |
| InChI: | InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19+,20+,21+,22+,23+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.5519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.706 g/mol | logS: -8.50421 | SlogP: 4.0839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0695269 | Sterimol/B1: 2.86391 | Sterimol/B2: 4.80072 | Sterimol/B3: 5.36807 | |||
| Sterimol/B4: 5.52205 | Sterimol/L: 21.875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.871 | Positive charged surface: 502.383 | Negative charged surface: 247.488 | Volume: 477 | |||
| Hydrophobic surface: 504.454 | Hydrophilic surface: 245.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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