 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1c2c(c(O)c(N=Nc3c4c(cccc4)c(N=Nc4ccc(S(=O)(= O)[O-])cc4)cc3)cc2)c(N)cc1 |
| InChI: | InChI=1/C26H19N5O7S2/c27-20-10-14-24(40(36,37)38)19-9-11-23(26(32)25(19)20)31-30-22-13-12-21(17-3-1-2-4-18(17)22)29-28-15-5-7-16(8-6-15)39(33,34)35/h1-14,32H,27H2,(H,33,34,35)(H,36,37,38)/p-2/b29-28+,31-30+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=138.557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.582 g/mol | logS: -8.52835 | SlogP: 5.9198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0248915 | Sterimol/B1: 2.3818 | Sterimol/B2: 2.48249 | Sterimol/B3: 5.1277 | |||
| Sterimol/B4: 8.64523 | Sterimol/L: 24.7769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.137 | Positive charged surface: 311.569 | Negative charged surface: 480.347 | Volume: 466.75 | |||
| Hydrophobic surface: 529.768 | Hydrophilic surface: 283.369 | |||||
| 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: 3 | Oprea's lead like rule: 0 | ||||
|
