 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(N=Nc3ccc(S(=O)(=O)[O-]) cc3)cc1)c(N)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C22H17N5O10S3/c23-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)27-26-14-3-1-13(2-4-14)24-25-15-5-7-16(8-6-15)38(29,30)31/h1-11,28H,23H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/b25-24+,27-26+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=111.9 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 604.577 g/mol | logS: -6.77206 | SlogP: 3.6707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0144444 | Sterimol/B1: 3.28127 | Sterimol/B2: 3.44969 | Sterimol/B3: 3.62058 | |||
| Sterimol/B4: 7.65575 | Sterimol/L: 25.5114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.349 | Positive charged surface: 264.569 | Negative charged surface: 521.727 | Volume: 450.75 | |||
| Hydrophobic surface: 408.071 | Hydrophilic surface: 388.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 9 | 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 | ||||
|
