 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1)C(C)C)cccc2 |
| InChI: | InChI=1/C25H26N6O2S2/c1-4-14-31-22(21(16(2)3)28-23(33)17-10-6-5-7-11-17)29-30-25(31)34-15-20(32)27-24-26-18-12-8-9-13-19(18)35-24/h4-13,16,21H,1,14-15H2,2-3H3,(H,28,33)(H,26,27,32)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.1614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.655 g/mol | logS: -7.75664 | SlogP: 5.2936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557175 | Sterimol/B1: 2.64155 | Sterimol/B2: 3.12906 | Sterimol/B3: 7.62937 | |||
| Sterimol/B4: 8.26297 | Sterimol/L: 24.2371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.364 | Positive charged surface: 451.11 | Negative charged surface: 369.254 | Volume: 468.25 | |||
| Hydrophobic surface: 572.953 | Hydrophilic surface: 247.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.