 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(=O)N1CCCC1c1nc2cc(ccc2n1CC1CC1)C(=O)[O-] |
| InChI: | InChI=1/C21H21N3O3S/c25-20(18-4-2-10-28-18)23-9-1-3-17(23)19-22-15-11-14(21(26)27)7-8-16(15)24(19)12-13-5-6-13/h2,4,7-8,10-11,13,17H,1,3,5-6,9,12H2,(H,26,27)/p-1/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.1861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.475 g/mol | logS: -4.55606 | SlogP: 3.2105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.219407 | Sterimol/B1: 2.097 | Sterimol/B2: 6.01191 | Sterimol/B3: 7.23872 | |||
| Sterimol/B4: 7.41006 | Sterimol/L: 15.2184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.811 | Positive charged surface: 342.539 | Negative charged surface: 296.271 | Volume: 367 | |||
| Hydrophobic surface: 480.122 | Hydrophilic surface: 158.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
