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| SMILES: | S(C(C)C)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H20N5O4S/c1-7(2)24-6-18-12-9-13(16-4-15-12)19(5-17-9)14-11(22)10(21)8(3-20)23-14/h4-5,7-8,10-11,14,20-21H,3,6H2,1-2H3,(H,15,16,18)/q-1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.2125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.411 g/mol | logS: -2.46158 | SlogP: 0.4825 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102173 | Sterimol/B1: 2.61065 | Sterimol/B2: 2.9403 | Sterimol/B3: 5.76075 | |||
| Sterimol/B4: 6.98522 | Sterimol/L: 15.8132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.578 | Positive charged surface: 405.454 | Negative charged surface: 176.125 | Volume: 311.75 | |||
| Hydrophobic surface: 301.004 | Hydrophilic surface: 280.574 | |||||
| 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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