 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccc(F)cc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C17H17FN5O4S/c18-9-3-1-8(2-4-9)6-28-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)27-16/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,19,21,22)/q-1/t10-,12+,13+,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.9724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.418 g/mol | logS: -4.72022 | SlogP: 1.2515 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.051757 | Sterimol/B1: 2.99937 | Sterimol/B2: 3.60154 | Sterimol/B3: 5.02688 | |||
| Sterimol/B4: 7.09747 | Sterimol/L: 19.346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.799 | Positive charged surface: 390.9 | Negative charged surface: 251.9 | Volume: 340.875 | |||
| Hydrophobic surface: 370.293 | Hydrophilic surface: 272.506 | |||||
| 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 | ||||
|
