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| SMILES: | S(CC(=O)NC1CC(N(O)C(C1)(C)C)(C)C)c1ncnc2n(cnc12)C1OC(CO)C(O) C1[O-] |
| InChI: | InChI=1/C21H31N6O6S/c1-20(2)5-11(6-21(3,4)27(20)32)25-13(29)8-34-18-14-17(22-9-23-18)26(10-24-14)19-16(31)15(30)12(7-28)33-19/h9-12,15-16,19,28,30,32H,5-8H2,1-4H3,(H,25,29)/q-1/t12-,15+,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.3464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.581 g/mol | logS: -3.93884 | SlogP: 0.5906 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052353 | Sterimol/B1: 2.04727 | Sterimol/B2: 3.9675 | Sterimol/B3: 4.70692 | |||
| Sterimol/B4: 9.48731 | Sterimol/L: 20.0738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.047 | Positive charged surface: 527.669 | Negative charged surface: 243.378 | Volume: 443 | |||
| Hydrophobic surface: 408.857 | Hydrophilic surface: 362.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | 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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