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| SMILES: | S1(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)COc1ccccc1 |
| InChI: | InChI=1/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16)23)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=147.115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.394 g/mol | logS: -2.76373 | SlogP: -0.2874 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657014 | Sterimol/B1: 2.10826 | Sterimol/B2: 4.30756 | Sterimol/B3: 4.57094 | |||
| Sterimol/B4: 6.77607 | Sterimol/L: 16.8702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.378 | Positive charged surface: 297.533 | Negative charged surface: 257.779 | Volume: 312.375 | |||
| Hydrophobic surface: 348.484 | Hydrophilic surface: 239.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
