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


ASINEX-ZINC05005673

 MMsINC code: MMs00433776
Type: Neutral
Formula: C11H15OS+
SMILES:   [S+]1(CCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C11H14OS/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2/p+1

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)=38.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.6681  SlogP: 2.5533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108087  Sterimol/B1: 2.63925  Sterimol/B2: 3.00842  Sterimol/B3: 3.52694
  Sterimol/B4: 4.39522  Sterimol/L: 12.5459 
 
 Surface and Volume Properties
  Accessible surface: 397.831  Positive charged surface: 278.164  Negative charged surface: 119.667  Volume: 196.125
  Hydrophobic surface: 331.425  Hydrophilic surface: 66.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.