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| SMILES: | Brc1c2c(ncnc2SCC=C)n(c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H15BrN3O4S/c1-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)22-14/h2,4,6,8,10-11,14,19-20H,1,3,5H2/q-1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.261 g/mol | logS: -4.2641 | SlogP: 1.6171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495119 | Sterimol/B1: 3.17336 | Sterimol/B2: 3.98732 | Sterimol/B3: 4.88387 | |||
| Sterimol/B4: 5.16938 | Sterimol/L: 17.4622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.597 | Positive charged surface: 313.712 | Negative charged surface: 258.413 | Volume: 312.125 | |||
| Hydrophobic surface: 314.898 | Hydrophilic surface: 262.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | 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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