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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C(=O)[O-])c1nc[nH]c1 |
| InChI: | InChI=1/C16H18N4O5S/c21-15(19-13-6-2-1-5-12(13)16(22)23)11-4-3-7-20(9-11)26(24,25)14-8-17-10-18-14/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,17,18)(H,19,21)(H,22,23)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.9116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.401 g/mol | logS: -2.74906 | SlogP: -0.1874 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120055 | Sterimol/B1: 3.97537 | Sterimol/B2: 3.97637 | Sterimol/B3: 4.60254 | |||
| Sterimol/B4: 5.48948 | Sterimol/L: 14.9943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.173 | Positive charged surface: 305.169 | Negative charged surface: 229.004 | Volume: 319.75 | |||
| Hydrophobic surface: 356.783 | Hydrophilic surface: 177.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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