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| SMILES: | S(Cc1ccc(cc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C18H20N5O4S/c1-9-2-4-10(5-3-9)7-28-16-12-15(21-18(19)22-16)23(8-20-12)17-14(26)13(25)11(6-24)27-17/h2-5,8,11,13-14,17,24-25H,6-7H2,1H3,(H2,19,21,22)/q-1/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.2387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.455 g/mol | logS: -4.89916 | SlogP: 1.42082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449771 | Sterimol/B1: 2.52412 | Sterimol/B2: 4.21437 | Sterimol/B3: 4.38777 | |||
| Sterimol/B4: 7.98162 | Sterimol/L: 19.3418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.49 | Positive charged surface: 419.427 | Negative charged surface: 247.063 | Volume: 355.625 | |||
| Hydrophobic surface: 383.007 | Hydrophilic surface: 283.483 | |||||
| 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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