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| SMILES: | S(C1(CC)C(=O)NC(=O)NC1=O)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C16H17N6O7S/c1-2-16(13(26)20-15(28)21-14(16)27)30-11-7-10(17-4-18-11)22(5-19-7)12-9(25)8(24)6(3-23)29-12/h4-6,8-9,12,23-24H,2-3H2,1H3,(H2,20,21,26,27,28)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.0722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.413 g/mol | logS: -3.80095 | SlogP: -1.4216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067625 | Sterimol/B1: 2.81108 | Sterimol/B2: 3.68025 | Sterimol/B3: 4.8382 | |||
| Sterimol/B4: 6.20518 | Sterimol/L: 17.8924 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.973 | Positive charged surface: 366.489 | Negative charged surface: 248.484 | Volume: 348.625 | |||
| Hydrophobic surface: 248.369 | Hydrophilic surface: 366.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| 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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