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| SMILES: | Sc1ncnc2n(cnc12)C(SCC)C([O-])C(O)C(O)C(O)CO |
| InChI: | InChI=1/C13H19N4O5S2/c1-2-24-13(10(22)9(21)8(20)6(19)3-18)17-5-16-7-11(17)14-4-15-12(7)23/h4-6,8-10,13,18-21H,2-3H2,1H3,(H,14,15,23)/q-1/t6-,8-,9-,10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.82 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.45 g/mol | logS: -2.95383 | SlogP: -0.6637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122832 | Sterimol/B1: 2.07151 | Sterimol/B2: 4.49926 | Sterimol/B3: 4.7611 | |||
| Sterimol/B4: 9.11142 | Sterimol/L: 16.9882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.124 | Positive charged surface: 363.069 | Negative charged surface: 219.055 | Volume: 315.25 | |||
| Hydrophobic surface: 270.967 | Hydrophilic surface: 311.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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