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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(=O)[O-])C(O)C1O |
| InChI: | InChI=1/C12H17N4O7PS/c1-2-21-24(19,20)22-3-6-8(17)9(18)12(23-6)16-5-15-7-10(16)13-4-14-11(7)25/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,19,20)(H,13,14,25)/p-1/t6-,8+,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=23.7037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.321 g/mol | logS: -2.3995 | SlogP: -1.8216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633099 | Sterimol/B1: 3.42435 | Sterimol/B2: 3.54078 | Sterimol/B3: 4.43069 | |||
| Sterimol/B4: 5.82889 | Sterimol/L: 18.4766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.928 | Positive charged surface: 355.256 | Negative charged surface: 224.672 | Volume: 302.875 | |||
| Hydrophobic surface: 292.61 | Hydrophilic surface: 287.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 2 | 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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