 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(CCSC)c1[nH]c2c(n1)cccc 2 |
| InChI: | InChI=1/C24H30N4O3S2/c1-32-17-14-22(23-25-20-8-4-5-9-21(20)26-23)27-24(29)18-10-12-19(13-11-18)33(30,31)28-15-6-2-3-7-16-28/h4-5,8-13,22H,2-3,6-7,14-17H2,1H3,(H,25,26)(H,27,29)/t22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.3337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.661 g/mol | logS: -5.61356 | SlogP: 4.4473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322214 | Sterimol/B1: 2.31811 | Sterimol/B2: 3.56931 | Sterimol/B3: 4.04885 | |||
| Sterimol/B4: 13.2416 | Sterimol/L: 20.1148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.466 | Positive charged surface: 467.022 | Negative charged surface: 312.444 | Volume: 452.25 | |||
| Hydrophobic surface: 639.004 | Hydrophilic surface: 140.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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 | ||||
|
