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| SMILES: | S(C)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H15N6O4S/c1-25-13-7-6-10(15)16-3-17-11(6)20(12(7)18-4-19-13)14-9(23)8(22)5(2-21)24-14/h3-5,8-9,14,21-22H,2H2,1H3,(H2,15,16,17)/q-1/t5-,8+,9-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.5752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.378 g/mol | logS: -4.22366 | SlogP: -0.1762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823004 | Sterimol/B1: 2.22744 | Sterimol/B2: 3.7426 | Sterimol/B3: 4.19649 | |||
| Sterimol/B4: 9.33388 | Sterimol/L: 13.7358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.747 | Positive charged surface: 358.436 | Negative charged surface: 169.835 | Volume: 299 | |||
| Hydrophobic surface: 241.199 | Hydrophilic surface: 298.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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