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


OAKWOOD-ZINC02579751

 MMsINC code: MMs02546879
Type: Neutral
Formula: C11H10OS
SMILES:   s1cc(cc1)-c1cc(OC)ccc1
InChI:   InChI=1/C11H10OS/c1-12-11-4-2-3-9(7-11)10-5-6-13-8-10/h2-8H,1H3

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)=49.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.266 g/mol  logS: -3.51539  SlogP: 3.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801235  Sterimol/B1: 2.37362  Sterimol/B2: 2.37677  Sterimol/B3: 3.27958
  Sterimol/B4: 5.18525  Sterimol/L: 13.0283 
 
 Surface and Volume Properties
  Accessible surface: 385.944  Positive charged surface: 197.856  Negative charged surface: 188.088  Volume: 186.25
  Hydrophobic surface: 375.762  Hydrophilic surface: 10.182
 
 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.