 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(NC(=O)C)cc1)c(OC(=O)c1c cc(N)cc1)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C25H20N4O10S2/c1-13(30)27-17-6-8-18(9-7-17)28-29-23-21(41(36,37)38)11-15-10-19(40(33,34)35)12-20(22(15)24(23)31)39-25(32)14-2-4-16(26)5-3-14/h2-12,31H,26H2,1H3,(H,27,30)(H,33,34,35)(H,36,37,38)/p-2/b29-28+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=114.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 598.569 g/mol | logS: -7.08118 | SlogP: 3.5288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340427 | Sterimol/B1: 3.47083 | Sterimol/B2: 4.08866 | Sterimol/B3: 7.53999 | |||
| Sterimol/B4: 9.05307 | Sterimol/L: 21.0027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.123 | Positive charged surface: 354.059 | Negative charged surface: 466.019 | Volume: 474.125 | |||
| Hydrophobic surface: 462.028 | Hydrophilic surface: 366.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 2 | Oprea's lead like rule: 0 | ||||
|
