 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCc2c1cccc2)c1cc(C)c(cc1)C |
| InChI: | InChI=1/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/t23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=117.61 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.596 g/mol | logS: -5.13434 | SlogP: 2.89901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101877 | Sterimol/B1: 2.37694 | Sterimol/B2: 3.07081 | Sterimol/B3: 6.41776 | |||
| Sterimol/B4: 8.59194 | Sterimol/L: 18.2546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.913 | Positive charged surface: 468.575 | Negative charged surface: 241.338 | Volume: 423.375 | |||
| Hydrophobic surface: 617.475 | Hydrophilic surface: 92.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
