 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccc(cc2)\C =C\c2[nH]c3c(n2)cccc3)c1O |
| InChI: | InChI=1/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-18(37(31,32)33)10-11-19(16)24(25)29-28-17-8-5-15(6-9-17)7-12-23-26-20-3-1-2-4-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/p-2/b12-7+,29-28- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.2176 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.556 g/mol | logS: -7.53559 | SlogP: 4.8157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161117 | Sterimol/B1: 4.81816 | Sterimol/B2: 5.64682 | Sterimol/B3: 6.21985 | |||
| Sterimol/B4: 6.68579 | Sterimol/L: 18.2138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.693 | Positive charged surface: 295.474 | Negative charged surface: 449.926 | Volume: 443.375 | |||
| Hydrophobic surface: 473.227 | Hydrophilic surface: 277.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
