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


PUBCHEM-ZINC06691785

 MMsINC code: MMs03839336
Type: Neutral
Formula: C8H10O2S
SMILES:   S(CC=1CC=CC=1)CC(O)=O
InChI:   InChI=1/C8H10O2S/c9-8(10)6-11-5-7-3-1-2-4-7/h1-3H,4-6H2,(H,9,10)

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)=24.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -1.63025  SlogP: 1.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699543  Sterimol/B1: 2.27868  Sterimol/B2: 2.81439  Sterimol/B3: 3.63645
  Sterimol/B4: 4.65754  Sterimol/L: 12.9853 
 
 Surface and Volume Properties
  Accessible surface: 373.506  Positive charged surface: 232.005  Negative charged surface: 141.501  Volume: 161.375
  Hydrophobic surface: 213.63  Hydrophilic surface: 159.876
 
 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


MMs03839337
PUBCHEM-ZINC06691785