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| SMILES: | S(=O)(=O)(NCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C |
| InChI: | InChI=1/C11H15N6O5S/c1-23(20,21)16-2-5-7(18)8(19)11(22-5)17-4-15-6-9(12)13-3-14-10(6)17/h3-5,7-8,11,16,18H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.7475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.344 g/mol | logS: -1.0452 | SlogP: -1.8894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0714279 | Sterimol/B1: 2.216 | Sterimol/B2: 3.55155 | Sterimol/B3: 4.33638 | |||
| Sterimol/B4: 7.231 | Sterimol/L: 15.3611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.277 | Positive charged surface: 331.765 | Negative charged surface: 196.512 | Volume: 273.625 | |||
| Hydrophobic surface: 209.769 | Hydrophilic surface: 318.508 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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