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| SMILES: | S(C)c1cc(nc2n(nnc12)C1OC(CO)C(O)C1O)N |
| InChI: | InChI=1/C11H15N5O4S/c1-21-5-2-6(12)13-10-7(5)14-15-16(10)11-9(19)8(18)4(3-17)20-11/h2,4,8-9,11,17-19H,3H2,1H3,(H2,12,13)/t4-,8+,9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.9901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.338 g/mol | logS: -1.64772 | SlogP: -1.1626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.077451 | Sterimol/B1: 2.91886 | Sterimol/B2: 3.35428 | Sterimol/B3: 4.27123 | |||
| Sterimol/B4: 6.08366 | Sterimol/L: 15.5483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.357 | Positive charged surface: 329.246 | Negative charged surface: 194.112 | Volume: 260.625 | |||
| Hydrophobic surface: 201.048 | Hydrophilic surface: 322.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
