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| SMILES: | S(CC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C12H16N5O4S/c1-2-22-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)/q-1/t5-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.5659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.357 g/mol | logS: -2.98455 | SlogP: -0.3343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690423 | Sterimol/B1: 2.3204 | Sterimol/B2: 3.58504 | Sterimol/B3: 4.05665 | |||
| Sterimol/B4: 7.10124 | Sterimol/L: 16.1432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.883 | Positive charged surface: 367.821 | Negative charged surface: 169.062 | Volume: 275.25 | |||
| Hydrophobic surface: 237.714 | Hydrophilic surface: 299.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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