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| SMILES: | s1cc(nc1NC1OC(CO)C(O)C(O)C1[O-])C(=O)N |
| InChI: | InChI=1/C10H14N3O6S/c11-8(18)3-2-20-10(12-3)13-9-7(17)6(16)5(15)4(1-14)19-9/h2,4-7,9,14-16H,1H2,(H2,11,18)(H,12,13)/q-1/t4-,5+,6+,7+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.7143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.303 g/mol | logS: -0.49132 | SlogP: -2.108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119922 | Sterimol/B1: 2.71551 | Sterimol/B2: 3.82931 | Sterimol/B3: 4.57652 | |||
| Sterimol/B4: 5.21859 | Sterimol/L: 13.4523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.816 | Positive charged surface: 273.193 | Negative charged surface: 196.623 | Volume: 241.875 | |||
| Hydrophobic surface: 201.128 | Hydrophilic surface: 268.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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