 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)CN)C(=O)NC1CCCNC1=O)c1ccccc1 |
| InChI: | InChI=1/C20H27N5O6S/c21-11-17(26)25-10-9-24(18(27)13-32(30,31)14-5-2-1-3-6-14)12-16(25)20(29)23-15-7-4-8-22-19(15)28/h1-3,5-6,15-16H,4,7-13,21H2,(H,22,28)(H,23,29)/t15-,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=147.364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.531 g/mol | logS: -2.39645 | SlogP: -2.1468 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506951 | Sterimol/B1: 3.35584 | Sterimol/B2: 4.89053 | Sterimol/B3: 5.08476 | |||
| Sterimol/B4: 6.61364 | Sterimol/L: 20.2553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.366 | Positive charged surface: 483.071 | Negative charged surface: 230.294 | Volume: 404.75 | |||
| Hydrophobic surface: 467.839 | Hydrophilic surface: 245.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
