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| SMILES: | S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C([O-])C1O)(=O)(=O)c1ccc(cc1) C |
| InChI: | InChI=1/C17H18N5O7S/c1-8-2-4-9(5-3-8)30(26,27)28-6-10-12(23)13(24)16(29-10)22-7-19-11-14(22)20-17(18)21-15(11)25/h2-5,7,10,12-13,16,23H,6H2,1H3,(H3,18,20,21,25)/q-1/t10-,12-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.1231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.425 g/mol | logS: -3.60323 | SlogP: -0.56048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0559573 | Sterimol/B1: 2.13583 | Sterimol/B2: 4.02902 | Sterimol/B3: 4.17878 | |||
| Sterimol/B4: 9.89973 | Sterimol/L: 15.754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.033 | Positive charged surface: 352.093 | Negative charged surface: 275.94 | Volume: 356.5 | |||
| Hydrophobic surface: 292.545 | Hydrophilic surface: 335.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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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