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| SMILES: | Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1OS(=O)(=O)C)N |
| InChI: | InChI=1/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.6785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.781 g/mol | logS: -2.86698 | SlogP: -1.2472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130123 | Sterimol/B1: 2.30123 | Sterimol/B2: 3.61585 | Sterimol/B3: 5.00519 | |||
| Sterimol/B4: 7.45966 | Sterimol/L: 13.6729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.33 | Positive charged surface: 300.985 | Negative charged surface: 232.346 | Volume: 287.25 | |||
| Hydrophobic surface: 246.002 | Hydrophilic surface: 287.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.