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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCCCC)(OCCCC)=O)C(O)C1[O-] |
| InChI: | InChI=1/C18H28N4O7PS/c1-3-5-7-26-30(25,27-8-6-4-2)28-9-12-14(23)15(24)18(29-12)22-11-21-13-16(22)19-10-20-17(13)31/h10-12,14-15,18,23H,3-9H2,1-2H3,(H,19,20,31)/q-1/t12-,14-,15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.483 g/mol | logS: -4.50587 | SlogP: 1.8532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930346 | Sterimol/B1: 4.19905 | Sterimol/B2: 5.19245 | Sterimol/B3: 5.64885 | |||
| Sterimol/B4: 6.0431 | Sterimol/L: 19.5526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.795 | Positive charged surface: 444.847 | Negative charged surface: 266.948 | Volume: 415.25 | |||
| Hydrophobic surface: 414.279 | Hydrophilic surface: 297.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | 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: 0 | ||||
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