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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.8561 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: 0.060179 | Sterimol/B1: 3.27336 | Sterimol/B2: 3.70729 | Sterimol/B3: 4.70839 | |||
| Sterimol/B4: 6.71118 | Sterimol/L: 15.8784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.607 | Positive charged surface: 338.332 | Negative charged surface: 247.274 | Volume: 321.875 | |||
| Hydrophobic surface: 361.664 | Hydrophilic surface: 223.943 | |||||
| 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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