logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06261887

 MMsINC code: MMs03645131
Type: Neutral
Formula: C18H28OS
SMILES:   S(CC(=O)C12CC3CC(C1)CC(C2)C3)C1CCCCC1
InChI:   InChI=1/C18H28OS/c19-17(12-20-16-4-2-1-3-5-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,1-12H2/t13-,14+,15-,18-

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=55.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.487 g/mol  logS: -5.78278  SlogP: 4.8378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0777657  Sterimol/B1: 3.23635  Sterimol/B2: 3.58432  Sterimol/B3: 4.28096
  Sterimol/B4: 4.72313  Sterimol/L: 15.4632 
 
 Surface and Volume Properties
  Accessible surface: 530.086  Positive charged surface: 404.099  Negative charged surface: 125.988  Volume: 299.75
  Hydrophobic surface: 477.51  Hydrophilic surface: 52.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.