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


OAKWOOD-ZINC02554016

 MMsINC code: MMs02545935
Type: Neutral
Formula: C14H14O2S
SMILES:   s1c(-c2ccc(cc2)C)c(cc1C(O)=O)CC
InChI:   InChI=1/C14H14O2S/c1-3-10-8-12(14(15)16)17-13(10)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)

Download   format file 
Drug Similarity  |  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)=43.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.33 g/mol  logS: -4.70574  SlogP: 3.98409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839266  Sterimol/B1: 2.13504  Sterimol/B2: 2.47521  Sterimol/B3: 4.48776
  Sterimol/B4: 6.84445  Sterimol/L: 14.2481 
 
 Surface and Volume Properties
  Accessible surface: 467.822  Positive charged surface: 258.046  Negative charged surface: 209.776  Volume: 238.875
  Hydrophobic surface: 343.499  Hydrophilic surface: 124.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02545936
OAKWOOD-ZINC02554016