 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC1OC(n2c3nc(F)nc(N)c3nc2)C([O-])C1O)CC |
| InChI: | InChI=1/C12H15FN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19H,2-3H2,1H3,(H2,14,16,17)/q-1/t5-,7+,8-,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.7086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.348 g/mol | logS: -3.45255 | SlogP: 0.4536 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0864852 | Sterimol/B1: 2.38124 | Sterimol/B2: 4.15269 | Sterimol/B3: 4.52027 | |||
| Sterimol/B4: 7.25764 | Sterimol/L: 16.3361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.717 | Positive charged surface: 350.44 | Negative charged surface: 196.278 | Volume: 273.625 | |||
| Hydrophobic surface: 270.738 | Hydrophilic surface: 275.979 | |||||
| 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 | ||||
|
