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| SMILES: | S(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1OP(=O)([O-])[O-])(O)=O)(= O)(=O)[O-] |
| InChI: | InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-87.254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.242 g/mol | logS: -1.23005 | SlogP: -5.5704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.079451 | Sterimol/B1: 2.13245 | Sterimol/B2: 4.68671 | Sterimol/B3: 5.73 | |||
| Sterimol/B4: 7.48848 | Sterimol/L: 17.0928 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.406 | Positive charged surface: 289.194 | Negative charged surface: 334.212 | Volume: 330.875 | |||
| Hydrophobic surface: 136.335 | Hydrophilic surface: 487.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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