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| SMILES: | S(CC(=O)[O-])C1C2(C(CC1SCC(=O)[O-])C1C(CC2)C2(C(CC(OC(=O)C)C C2)=CC1)C)C |
| InChI: | InChI=1/C25H36O6S2/c1-14(26)31-16-6-8-24(2)15(10-16)4-5-17-18(24)7-9-25(3)19(17)11-20(32-12-21(27)28)23(25)33-13-22(29)30/h4,16-20,23H,5-13H2,1-3H3,(H,27,28)(H,29,30)/p-2/t16-,17-,18-,19-,20+,23+,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.917 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.673 g/mol | logS: -6.73191 | SlogP: 2.1942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.091997 | Sterimol/B1: 3.4029 | Sterimol/B2: 4.73505 | Sterimol/B3: 6.06489 | |||
| Sterimol/B4: 6.7467 | Sterimol/L: 19.6809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.946 | Positive charged surface: 421.651 | Negative charged surface: 304.295 | Volume: 460.5 | |||
| Hydrophobic surface: 442.747 | Hydrophilic surface: 283.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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