 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CN(CN(CCC)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(=O)[O-])c1ccc (O)cc1 |
| InChI: | InChI=1/C22H26N4O5S3/c1-3-8-24-10-25(11-34-22(24)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(2)9-33-20(15)26/h4-7,15,17,20,27H,3,8-11H2,1-2H3,(H,23,28)(H,30,31)/p-1/t15-,17-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.1907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 521.663 g/mol | logS: -5.82357 | SlogP: 0.9133 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655184 | Sterimol/B1: 2.68017 | Sterimol/B2: 5.31056 | Sterimol/B3: 6.37524 | |||
| Sterimol/B4: 6.80901 | Sterimol/L: 19.3127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.697 | Positive charged surface: 374.118 | Negative charged surface: 363.703 | Volume: 456.75 | |||
| Hydrophobic surface: 403.093 | Hydrophilic surface: 367.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
