 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc(ccc1Nc1c2c(ccc1)C(=O)c1c(cccc1Nc1ccc(cc1 S(=O)(=O)[O-])C)C2=O)C |
| InChI: | InChI=1/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)/p-2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=146.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.606 g/mol | logS: -8.31666 | SlogP: 4.37424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143164 | Sterimol/B1: 2.45737 | Sterimol/B2: 5.41336 | Sterimol/B3: 7.00321 | |||
| Sterimol/B4: 7.54966 | Sterimol/L: 18.6837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.528 | Positive charged surface: 353.217 | Negative charged surface: 439.311 | Volume: 476.625 | |||
| Hydrophobic surface: 547.479 | Hydrophilic surface: 245.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
