 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(nc1-c1ccc(NN=Nc3ccc(cc3)-c3sc4c(n3)ccc(C)c4S(=O)(=O)[O -])cc1)ccc(C)c2S(=O)(=O)[O-] |
| InChI: | InChI=1/C28H21N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39)/p-2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 649.753 g/mol | logS: -10.2806 | SlogP: 6.77584 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0152318 | Sterimol/B1: 3.35284 | Sterimol/B2: 3.88878 | Sterimol/B3: 4.96546 | |||
| Sterimol/B4: 8.06108 | Sterimol/L: 27.9795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 910.812 | Positive charged surface: 397.029 | Negative charged surface: 513.784 | Volume: 527 | |||
| Hydrophobic surface: 646.212 | Hydrophilic surface: 264.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 3 | Oprea's lead like rule: 0 | ||||
|
