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| SMILES: | S(=O)(=O)(NC(=O)c1[nH]c[n+](C2OC(CO)C(O)C2[O-])c1N)c1ccc(cc1 )C |
| InChI: | InChI=1/C16H19N4O7S/c1-8-2-4-9(5-3-8)28(25,26)19-15(24)11-14(17)20(7-18-11)16-13(23)12(22)10(6-21)27-16/h2-5,7,10,12-13,16,21-22H,6H2,1H3,(H3,17,19,24)/q-1/p+1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-12.6968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.423 g/mol | logS: -2.34689 | SlogP: -1.54328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808703 | Sterimol/B1: 2.36994 | Sterimol/B2: 2.91195 | Sterimol/B3: 5.27787 | |||
| Sterimol/B4: 7.85145 | Sterimol/L: 18.0971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.117 | Positive charged surface: 396.63 | Negative charged surface: 237.487 | Volume: 344.875 | |||
| Hydrophobic surface: 337.728 | Hydrophilic surface: 296.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 3 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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