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| SMILES: | S(Cc1ccccc1)C1C(OS(=O)(=O)C)C(OC1CO)n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C18H21N5O5S2/c1-30(25,26)28-14-15(29-8-11-5-3-2-4-6-11)12(7-24)27-18(14)23-10-22-13-16(19)20-9-21-17(13)23/h2-6,9-10,12,14-15,18,24H,7-8H2,1H3,(H2,19,20,21)/t12-,14-,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.528 g/mol | logS: -4.49327 | SlogP: 1.3069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.258951 | Sterimol/B1: 2.66862 | Sterimol/B2: 5.17305 | Sterimol/B3: 5.30442 | |||
| Sterimol/B4: 7.25761 | Sterimol/L: 15.2705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.847 | Positive charged surface: 376.944 | Negative charged surface: 257.903 | Volume: 378.75 | |||
| Hydrophobic surface: 344.589 | Hydrophilic surface: 290.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.