 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc2c(c(N)c1N=Nc1ccc([N+](=O)[O-])cc1)c(O)c( N=Nc1ccccc1)c(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/p-2/b26-25+,27-24+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=122.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.519 g/mol | logS: -7.4407 | SlogP: 4.6748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0130457 | Sterimol/B1: 3.34611 | Sterimol/B2: 3.38197 | Sterimol/B3: 3.84289 | |||
| Sterimol/B4: 8.52757 | Sterimol/L: 22.6616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.964 | Positive charged surface: 263.215 | Negative charged surface: 474 | Volume: 434.875 | |||
| Hydrophobic surface: 427.003 | Hydrophilic surface: 321.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
