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| SMILES: | S(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)C)(=O)(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C17H19N5O5S/c1-9-3-5-11(6-4-9)28(24,25)27-14-13(23)10(2)26-17(14)22-8-21-12-15(18)19-7-20-16(12)22/h3-8,10,13-14,17,23H,1-2H3,(H2,18,19,20)/t10-,13-,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.7207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.435 g/mol | logS: -4.35848 | SlogP: 0.86472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120604 | Sterimol/B1: 3.2446 | Sterimol/B2: 3.51453 | Sterimol/B3: 4.62036 | |||
| Sterimol/B4: 7.3928 | Sterimol/L: 16.6304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.6 | Positive charged surface: 395.101 | Negative charged surface: 211.498 | Volume: 343.25 | |||
| Hydrophobic surface: 343.826 | Hydrophilic surface: 262.774 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.