 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc(S(=O)(=O)NC(CC)C23CC4CC(C2)CC(C3)C4)c(OC)cc1 |
| InChI: | InChI=1/C20H28ClNO3S/c1-3-19(20-10-13-6-14(11-20)8-15(7-13)12-20)22-26(23,24)18-9-16(21)4-5-17(18)25-2/h4-5,9,13-15,19,22H,3,6-8,10-12H2,1-2H3/t13-,14+,15-,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.1303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.967 g/mol | logS: -6.25423 | SlogP: 4.6219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152789 | Sterimol/B1: 2.29064 | Sterimol/B2: 3.88295 | Sterimol/B3: 6.49477 | |||
| Sterimol/B4: 7.02432 | Sterimol/L: 14.3685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.037 | Positive charged surface: 377.434 | Negative charged surface: 203.603 | Volume: 363.5 | |||
| Hydrophobic surface: 513.607 | Hydrophilic surface: 67.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.