 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CC(F)(F)F |
| InChI: | InChI=1/C12H13F3N5O3S/c13-12(14,15)2-24-1-5-7(21)8(22)11(23-5)20-4-19-6-9(16)17-3-18-10(6)20/h3-5,7-8,11,21H,1-2H2,(H2,16,17,18)/q-1/t5-,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.328 g/mol | logS: -3.31161 | SlogP: 1.2768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0668313 | Sterimol/B1: 2.10368 | Sterimol/B2: 4.60315 | Sterimol/B3: 4.69307 | |||
| Sterimol/B4: 5.3214 | Sterimol/L: 15.755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.661 | Positive charged surface: 304.646 | Negative charged surface: 243.015 | Volume: 277.625 | |||
| Hydrophobic surface: 171.466 | Hydrophilic surface: 376.195 | |||||
| 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 | ||||
|
