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| SMILES: | S(CCc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C18H20N5O4S/c19-18-21-15-12(16(22-18)28-7-6-10-4-2-1-3-5-10)20-9-23(15)17-14(26)13(25)11(8-24)27-17/h1-5,9,11,13-14,17,24-25H,6-8H2,(H2,19,21,22)/q-1/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.6014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.455 g/mol | logS: -4.48671 | SlogP: 0.88847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400821 | Sterimol/B1: 3.59174 | Sterimol/B2: 4.04678 | Sterimol/B3: 4.43623 | |||
| Sterimol/B4: 4.55618 | Sterimol/L: 20.2292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.481 | Positive charged surface: 423.344 | Negative charged surface: 235.137 | Volume: 357.125 | |||
| Hydrophobic surface: 388.028 | Hydrophilic surface: 270.453 | |||||
| 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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