 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2cc(ccc2nc1NC(=O)C1N(S(=O)(=O)c2ccccc2)CCCC1)C |
| InChI: | InChI=1/C20H21N3O3S2/c1-14-10-11-16-18(13-14)27-20(21-16)22-19(24)17-9-5-6-12-23(17)28(25,26)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,17H,5-6,9,12H2,1H3,(H,21,22,24)/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.7628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.538 g/mol | logS: -5.80979 | SlogP: 3.78662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0628811 | Sterimol/B1: 3.86074 | Sterimol/B2: 4.71998 | Sterimol/B3: 4.94783 | |||
| Sterimol/B4: 6.40384 | Sterimol/L: 17.0595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.524 | Positive charged surface: 355.317 | Negative charged surface: 265.207 | Volume: 365.5 | |||
| Hydrophobic surface: 529.161 | Hydrophilic surface: 91.363 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.