 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccccc1)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O )N |
| InChI: | InChI=1/C23H35N5O4S/c1-15(2)11-18(21(30)26-12-20(25)29)27-22(31)19-9-6-10-28(19)23(32)17(24)14-33-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14,24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/p+1/t17-,18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.3316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.638 g/mol | logS: -4.81937 | SlogP: -0.0799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368384 | Sterimol/B1: 2.44731 | Sterimol/B2: 2.46111 | Sterimol/B3: 5.10774 | |||
| Sterimol/B4: 8.76466 | Sterimol/L: 24.3873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.233 | Positive charged surface: 570.983 | Negative charged surface: 261.25 | Volume: 469.125 | |||
| Hydrophobic surface: 519.223 | Hydrophilic surface: 313.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
