 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(NC(=O)C(NC(=O)CNC(=O)C([NH3+])Cc1ccccc1)CC(C)C)C(=O)N) C |
| InChI: | InChI=1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/p+1/t16-,17+,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.7019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.627 g/mol | logS: -4.63622 | SlogP: -0.79013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0960433 | Sterimol/B1: 3.3404 | Sterimol/B2: 3.37998 | Sterimol/B3: 7.5265 | |||
| Sterimol/B4: 7.5689 | Sterimol/L: 22.0168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.737 | Positive charged surface: 556.119 | Negative charged surface: 283.619 | Volume: 461 | |||
| Hydrophobic surface: 504.59 | Hydrophilic surface: 335.147 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
