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| SMILES: | S(=O)(=O)(NC(CCC(=O)N)C(=O)[O-])c1cc2OCCOc2cc1 |
| InChI: | InChI=1/C13H16N2O7S/c14-12(16)4-2-9(13(17)18)15-23(19,20)8-1-3-10-11(7-8)22-6-5-21-10/h1,3,7,9,15H,2,4-6H2,(H2,14,16)(H,17,18)/p-1/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.3611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.336 g/mol | logS: -2.091 | SlogP: -1.8799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105939 | Sterimol/B1: 2.48085 | Sterimol/B2: 3.73287 | Sterimol/B3: 5.56711 | |||
| Sterimol/B4: 6.35585 | Sterimol/L: 16.0263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.979 | Positive charged surface: 316.425 | Negative charged surface: 218.555 | Volume: 278.5 | |||
| Hydrophobic surface: 263.782 | Hydrophilic surface: 271.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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