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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.1436 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: 0.0426037 | Sterimol/B1: 2.42431 | Sterimol/B2: 3.0986 | Sterimol/B3: 4.94325 | |||
| Sterimol/B4: 10.6844 | Sterimol/L: 19.688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.066 | Positive charged surface: 504.168 | Negative charged surface: 270.898 | Volume: 417.125 | |||
| Hydrophobic surface: 462.822 | Hydrophilic surface: 312.244 | |||||
| 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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