 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1cc(nc2n(nnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C11H14N5O4S/c1-21-5-2-6(12)13-10-7(5)14-15-16(10)11-9(19)8(18)4(3-17)20-11/h2,4,8-9,11,17-18H,3H2,1H3,(H2,12,13)/q-1/t4-,8+,9-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.8293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.33 g/mol | logS: -1.71924 | SlogP: -0.7244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0932025 | Sterimol/B1: 2.3751 | Sterimol/B2: 3.45963 | Sterimol/B3: 4.55461 | |||
| Sterimol/B4: 6.97238 | Sterimol/L: 14.0124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.444 | Positive charged surface: 296.077 | Negative charged surface: 214.367 | Volume: 257.625 | |||
| Hydrophobic surface: 214.173 | Hydrophilic surface: 296.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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 | ||||
|
