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| SMILES: | S(C(C(O)C(=O)[O-])c1ccccc1CCCCCCCCc1ccccc1)CCC(=O)[O-] |
| InChI: | InChI=1/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/p-2/t24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.2863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.603 g/mol | logS: -8.1249 | SlogP: 2.93294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612247 | Sterimol/B1: 3.36208 | Sterimol/B2: 6.1735 | Sterimol/B3: 6.92873 | |||
| Sterimol/B4: 7.34093 | Sterimol/L: 20.8012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.366 | Positive charged surface: 461.063 | Negative charged surface: 347.303 | Volume: 457.25 | |||
| Hydrophobic surface: 587.678 | Hydrophilic surface: 220.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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