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| SMILES: | S(OCC1OC(n2c3nc(nc(N)c3nc2)C#C)C([O-])C1O)(=O)(=O)N |
| InChI: | InChI=1/C12H13N6O6S/c1-2-6-16-10(13)7-11(17-6)18(4-15-7)12-9(20)8(19)5(24-12)3-23-25(14,21)22/h1,4-5,8-9,12,19H,3H2,(H2,13,16,17)(H2,14,21,22)/q-1/t5-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=1.61159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.338 g/mol | logS: -2.41242 | SlogP: -2.23719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10804 | Sterimol/B1: 2.077 | Sterimol/B2: 2.85986 | Sterimol/B3: 5.8076 | |||
| Sterimol/B4: 6.732 | Sterimol/L: 16.2333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.116 | Positive charged surface: 304.209 | Negative charged surface: 277.906 | Volume: 291.375 | |||
| Hydrophobic surface: 215.889 | Hydrophilic surface: 366.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | ||||
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