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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(O)=O)c1ccccc1 |
| InChI: | InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=167.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.405 g/mol | logS: -3.35001 | SlogP: 0.4865 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124399 | Sterimol/B1: 3.68445 | Sterimol/B2: 3.91834 | Sterimol/B3: 4.54407 | |||
| Sterimol/B4: 5.42131 | Sterimol/L: 15.1402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.908 | Positive charged surface: 285.294 | Negative charged surface: 229.668 | Volume: 320.625 | |||
| Hydrophobic surface: 296.205 | Hydrophilic surface: 254.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
