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| SMILES: | S(C)C=1NC(=O)c2c3c(ncnc3N)n(c2N=1)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C14H16N6O5S/c1-26-14-18-11-6(12(24)19-14)5-9(15)16-3-17-10(5)20(11)13-8(23)7(22)4(2-21)25-13/h3-4,7-8,13,21-23H,2H2,1H3,(H2,15,16,17)(H,18,19,24)/t4-,7+,8-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.5283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.385 g/mol | logS: -3.47111 | SlogP: -1.1856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774569 | Sterimol/B1: 2.40117 | Sterimol/B2: 2.71278 | Sterimol/B3: 3.95116 | |||
| Sterimol/B4: 10.02 | Sterimol/L: 13.9582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.725 | Positive charged surface: 361.278 | Negative charged surface: 164.72 | Volume: 306.5 | |||
| Hydrophobic surface: 190.497 | Hydrophilic surface: 341.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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.