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| SMILES: | S(CC(=O)[O-])C1(SCC(=O)[O-])CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC 3)C |
| InChI: | InChI=1/C23H34O5S2/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,29-12-19(25)26)30-13-20(27)28/h3,15-18,24H,4-13H2,1-2H3,(H,25,26)(H,27,28)/p-2/t15-,16+,17-,18-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=132.28 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.636 g/mol | logS: -6.37157 | SlogP: 1.9726 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127949 | Sterimol/B1: 2.97118 | Sterimol/B2: 4.64427 | Sterimol/B3: 6.02579 | |||
| Sterimol/B4: 7.25322 | Sterimol/L: 17.1131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.93 | Positive charged surface: 376.611 | Negative charged surface: 272.319 | Volume: 424.5 | |||
| Hydrophobic surface: 356.074 | Hydrophilic surface: 292.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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