 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N)c1ccc(cc1)C |
| InChI: | InChI=1/C16H20N4O7S/c1-8-2-4-9(5-3-8)28(25,26)19-15(24)11-14(17)20(7-18-11)16-13(23)12(22)10(6-21)27-16/h2-5,7,10,12-13,16,21-23H,6,17H2,1H3,(H,19,24)/t10-,12+,13-,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.3423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.423 g/mol | logS: -2.29976 | SlogP: -1.40058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849755 | Sterimol/B1: 2.2883 | Sterimol/B2: 3.4128 | Sterimol/B3: 4.91282 | |||
| Sterimol/B4: 7.17573 | Sterimol/L: 18.0596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.894 | Positive charged surface: 395.416 | Negative charged surface: 234.478 | Volume: 341.625 | |||
| Hydrophobic surface: 338.632 | Hydrophilic surface: 291.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.