 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1c3c(cccc3)c(S(=O)(=O)[O-])c c1)c(NCC(=O)[O-])cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C22H17N3O12S3/c26-19(27)10-23-16-9-12(38(29,30)31)7-11-8-18(40(35,36)37)21(22(28)20(11)16)25-24-15-5-6-17(39(32,33)34)14-4-2-1-3-13(14)15/h1-9,23,28H,10H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-4/b25-24+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=146.91 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 607.553 g/mol | logS: -7.08901 | SlogP: 0.9881 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331773 | Sterimol/B1: 2.7685 | Sterimol/B2: 4.46025 | Sterimol/B3: 4.4944 | |||
| Sterimol/B4: 9.75368 | Sterimol/L: 19.3814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.192 | Positive charged surface: 224.086 | Negative charged surface: 512.192 | Volume: 440.25 | |||
| Hydrophobic surface: 338.019 | Hydrophilic surface: 419.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 11 | 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 | ||||
|
