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| SMILES: | S(=O)(=O)(CC(=O)\C=C(/O)\C(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1) C |
| InChI: | InChI=1/C22H27NO5S/c1-13-2-4-19(5-3-13)29(27,28)12-18(24)11-20(25)22(26)23-21-16-7-14-6-15(9-16)10-17(21)8-14/h2-5,11,14-17,21,25H,6-10,12H2,1H3,(H,23,26)/b20-11-/t14-,15+,16-,17+,21- |
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Potential Energy Epot(MMFF94)=76.3317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.526 g/mol | logS: -5.38435 | SlogP: 2.72062 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0389784 | Sterimol/B1: 2.82274 | Sterimol/B2: 3.6697 | Sterimol/B3: 4.13744 | |||
| Sterimol/B4: 5.74084 | Sterimol/L: 21.6088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.359 | Positive charged surface: 424.94 | Negative charged surface: 251.42 | Volume: 379.625 | |||
| Hydrophobic surface: 537.368 | Hydrophilic surface: 138.991 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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