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| SMILES: | S(=O)(=O)(NC(C(=O)[O-])C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C |
| InChI: | InChI=1/C19H25NO4S/c1-12-2-4-16(5-3-12)25(23,24)20-17(18(21)22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,17,20H,6-11H2,1H3,(H,21,22)/p-1/t13-,14+,15-,17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.0608 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.47 g/mol | logS: -5.67079 | SlogP: 1.60822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121631 | Sterimol/B1: 2.97197 | Sterimol/B2: 3.8798 | Sterimol/B3: 4.169 | |||
| Sterimol/B4: 6.41835 | Sterimol/L: 15.7239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.64 | Positive charged surface: 345.906 | Negative charged surface: 210.735 | Volume: 331.875 | |||
| Hydrophobic surface: 441.172 | Hydrophilic surface: 115.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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