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| SMILES: | Ic1nc(N)c2ncn(c2n1)C1OC(COS(=O)(=O)N)C(O)C1[O-] |
| InChI: | InChI=1/C10H12IN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18H,1H2,(H2,12,15,16)(H2,13,20,21)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-6.4493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.212 g/mol | logS: -3.28165 | SlogP: -1.6139 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.117606 | Sterimol/B1: 2.2127 | Sterimol/B2: 4.09424 | Sterimol/B3: 5.99079 | |||
| Sterimol/B4: 7.57718 | Sterimol/L: 15.9332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.622 | Positive charged surface: 286.354 | Negative charged surface: 298.268 | Volume: 295.125 | |||
| Hydrophobic surface: 238.438 | Hydrophilic surface: 346.184 | |||||
| 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: 0 | ||||
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