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| SMILES: | s1c(CCO)c([n+](Cc2cnc(nc2N)C)c1C(O)(C(=O)[O-])C)C |
| InChI: | InChI=1/C15H20N4O4S/c1-8-11(4-5-20)24-13(15(3,23)14(21)22)19(8)7-10-6-17-9(2)18-12(10)16/h6,20,23H,4-5,7H2,1-3H3,(H2-,16,17,18,21,22)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.415 g/mol | logS: -1.30446 | SlogP: -0.85699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.266483 | Sterimol/B1: 2.63014 | Sterimol/B2: 5.57893 | Sterimol/B3: 5.83064 | |||
| Sterimol/B4: 7.36023 | Sterimol/L: 13.5634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.322 | Positive charged surface: 357.088 | Negative charged surface: 201.234 | Volume: 313.375 | |||
| Hydrophobic surface: 310.726 | Hydrophilic surface: 247.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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