 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(S(=O)(=O)[O-])cc1-n1nc(C)c(N=Nc2ccc(cc2)C(=O)Nc2ccc( S(=O)(=O)[O-])cc2)c1O |
| InChI: | InChI=1/C23H18ClN5O8S2/c1-13-21(23(31)29(28-13)20-12-18(39(35,36)37)10-11-19(20)24)27-26-16-4-2-14(3-5-16)22(30)25-15-6-8-17(9-7-15)38(32,33)34/h2-12,31H,1H3,(H,25,30)(H,32,33,34)(H,35,36,37)/p-2/b27-26+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=122.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.993 g/mol | logS: -6.64175 | SlogP: 4.01562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281775 | Sterimol/B1: 2.33082 | Sterimol/B2: 4.3325 | Sterimol/B3: 4.4087 | |||
| Sterimol/B4: 9.04187 | Sterimol/L: 25.1392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.796 | Positive charged surface: 317.031 | Negative charged surface: 523.764 | Volume: 460.625 | |||
| Hydrophobic surface: 537.837 | Hydrophilic surface: 302.959 | |||||
| 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 | ||||
|
