 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S\1c2cc(S(=O)(=O)[O-])ccc2N(CC)/C/1=N\N=C\1/Sc2cc(S(=O)(=O)[ O-])ccc2N/1CC |
| InChI: | InChI=1/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/b19-17-,20-18+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.5332 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.612 g/mol | logS: -5.83146 | SlogP: 2.686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0189726 | Sterimol/B1: 2.66251 | Sterimol/B2: 3.05246 | Sterimol/B3: 3.62506 | |||
| Sterimol/B4: 7.55289 | Sterimol/L: 21.2918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.585 | Positive charged surface: 263.083 | Negative charged surface: 426.502 | Volume: 399.75 | |||
| Hydrophobic surface: 303.674 | Hydrophilic surface: 385.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
