 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(C[n+]3c4CCCc4ccc3)=C(N2C1= O)C(=O)[O-] |
| InChI: | InChI=1/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=89.8538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.587 g/mol | logS: -4.48861 | SlogP: -0.77756 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0604173 | Sterimol/B1: 3.43442 | Sterimol/B2: 4.35982 | Sterimol/B3: 4.63573 | |||
| Sterimol/B4: 7.97613 | Sterimol/L: 19.7707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.431 | Positive charged surface: 434.108 | Negative charged surface: 270.132 | Volume: 442.25 | |||
| Hydrophobic surface: 486.207 | Hydrophilic surface: 253.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
