 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C22H26N4O3S/c1-15(2)20(21-23-18-10-3-4-11-19(18)24-21)25-22(27)16-8-7-9-17(14-16)30(28,29)26-12-5-6-13-26/h3-4,7-11,14-15,20H,5-6,12-13H2,1-2H3,(H,23,24)(H,25,27)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.7637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.541 g/mol | logS: -4.74712 | SlogP: 3.57 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494537 | Sterimol/B1: 2.37735 | Sterimol/B2: 3.80706 | Sterimol/B3: 4.46052 | |||
| Sterimol/B4: 7.90617 | Sterimol/L: 19.8783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.107 | Positive charged surface: 424.372 | Negative charged surface: 272.735 | Volume: 398.375 | |||
| Hydrophobic surface: 551.839 | Hydrophilic surface: 145.268 | |||||
| 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 | ||||
|
