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| SMILES: | S1(=O)(=O)C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccccc1 |
| InChI: | InChI=1/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16,23)24)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.4807 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.386 g/mol | logS: -2.85935 | SlogP: -1.79233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101055 | Sterimol/B1: 2.76944 | Sterimol/B2: 4.09474 | Sterimol/B3: 4.86751 | |||
| Sterimol/B4: 5.42355 | Sterimol/L: 16.151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.823 | Positive charged surface: 261.744 | Negative charged surface: 268.083 | Volume: 312 | |||
| Hydrophobic surface: 337.371 | Hydrophilic surface: 226.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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