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| SMILES: | S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)CC12CCC(CC1=O)C2(C)C |
| InChI: | InChI=1/C18H23NO5S/c1-17(2)13-8-9-18(17,14(20)10-13)11-25(23,24)19-15(16(21)22)12-6-4-3-5-7-12/h3-7,13,15,19H,8-11H2,1-2H3,(H,21,22)/p-1/t13-,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.4565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.442 g/mol | logS: -3.59071 | SlogP: 0.8879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183863 | Sterimol/B1: 2.17266 | Sterimol/B2: 3.82934 | Sterimol/B3: 6.13879 | |||
| Sterimol/B4: 6.41438 | Sterimol/L: 12.986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.914 | Positive charged surface: 300.191 | Negative charged surface: 253.723 | Volume: 329.125 | |||
| Hydrophobic surface: 359.443 | Hydrophilic surface: 194.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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