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| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc(NC(=O)C)ccc1OCC |
| InChI: | InChI=1/C19H22N2O6S/c1-3-27-17-10-9-15(20-13(2)22)12-18(17)28(25,26)21-16(19(23)24)11-14-7-5-4-6-8-14/h4-10,12,16,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.5985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.459 g/mol | logS: -3.63511 | SlogP: 2.01787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.27348 | Sterimol/B1: 2.49965 | Sterimol/B2: 3.71153 | Sterimol/B3: 6.53353 | |||
| Sterimol/B4: 10.4508 | Sterimol/L: 13.6227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.865 | Positive charged surface: 348.605 | Negative charged surface: 243.26 | Volume: 359.625 | |||
| Hydrophobic surface: 372.42 | Hydrophilic surface: 219.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
