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| SMILES: | S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])NC |
| InChI: | InChI=1/C18H20N5O4S/c1-19-18-21-15-12(16(22-18)28-8-10-5-3-2-4-6-10)20-9-23(15)17-14(26)13(25)11(7-24)27-17/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H,19,21,22)/q-1/t11-,13+,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.3054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.455 g/mol | logS: -4.50082 | SlogP: 1.5719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053665 | Sterimol/B1: 2.53639 | Sterimol/B2: 4.14344 | Sterimol/B3: 4.50374 | |||
| Sterimol/B4: 9.03101 | Sterimol/L: 19.0743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.847 | Positive charged surface: 439.835 | Negative charged surface: 220.013 | Volume: 356.125 | |||
| Hydrophobic surface: 435.296 | Hydrophilic surface: 224.551 | |||||
| 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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