 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])C1=C\C(\C=CC1=N)=C(\c1cc(C)c(N)c(S(=O)(=O)[O- ])c1)/c1cc(S(=O)(=O)[O-])c(N)cc1 |
| InChI: | InChI=1/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b19-11-,21-14+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=124.34 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.558 g/mol | logS: -5.66041 | SlogP: 0.60548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245862 | Sterimol/B1: 1.52951 | Sterimol/B2: 4.08675 | Sterimol/B3: 5.99828 | |||
| Sterimol/B4: 10.842 | Sterimol/L: 14.5765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.258 | Positive charged surface: 259.172 | Negative charged surface: 446.564 | Volume: 408.5 | |||
| Hydrophobic surface: 256.389 | Hydrophilic surface: 451.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 9 | 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 | ||||
|
