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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(S(=O)(=O)[O-])c1cccc c1 |
| InChI: | InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.6804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.443 g/mol | logS: -3.77066 | SlogP: -1.3346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110406 | Sterimol/B1: 2.3936 | Sterimol/B2: 3.43423 | Sterimol/B3: 5.48251 | |||
| Sterimol/B4: 7.06988 | Sterimol/L: 16.1011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.756 | Positive charged surface: 224.489 | Negative charged surface: 320.854 | Volume: 333.5 | |||
| Hydrophobic surface: 301.825 | Hydrophilic surface: 281.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | 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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