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| SMILES: | S(=O)(=O)([O-])CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(OS(=O) (=O)[O-])CC1)CC3)C |
| InChI: | InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.9256 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.761 g/mol | logS: -9.05338 | SlogP: 3.5684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0708333 | Sterimol/B1: 2.2553 | Sterimol/B2: 3.68037 | Sterimol/B3: 6.59516 | |||
| Sterimol/B4: 7.15319 | Sterimol/L: 24.8878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.497 | Positive charged surface: 478.332 | Negative charged surface: 338.166 | Volume: 505.625 | |||
| Hydrophobic surface: 484.674 | Hydrophilic surface: 331.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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