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| SMILES: | S(CCC(=O)[O-])CNc1ncnc2n(cnc12)C1OC2C(OP(OC2)(=O)[O-])C1O |
| InChI: | InChI=1/C14H18N5O8PS/c20-8(21)1-2-29-6-18-12-9-13(16-4-15-12)19(5-17-9)14-10(22)11-7(26-14)3-25-28(23,24)27-11/h4-5,7,10-11,14,22H,1-3,6H2,(H,20,21)(H,23,24)(H,15,16,18)/p-2/t7-,10-,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.349 g/mol | logS: -2.42951 | SlogP: -2.7637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371176 | Sterimol/B1: 2.53704 | Sterimol/B2: 3.17198 | Sterimol/B3: 4.25251 | |||
| Sterimol/B4: 7.76353 | Sterimol/L: 20.942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.318 | Positive charged surface: 380.095 | Negative charged surface: 272.223 | Volume: 343.25 | |||
| Hydrophobic surface: 246.581 | Hydrophilic surface: 405.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 4 | 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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