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


NCID-ZINC01593169

 MMsINC code: MMs02247501
Type: Neutral
Formula: C13H12O3S
SMILES:   S(=O)(=O)(c1ccc(cc1)C)c1ccc(O)cc1
InChI:   InChI=1/C13H12O3S/c1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13/h2-9,14H,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)=52.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.4614  SlogP: 2.53342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138717  Sterimol/B1: 2.52328  Sterimol/B2: 3.62102  Sterimol/B3: 3.62523
  Sterimol/B4: 5.63336  Sterimol/L: 14.086 
 
 Surface and Volume Properties
  Accessible surface: 454.34  Positive charged surface: 225.492  Negative charged surface: 228.848  Volume: 225.875
  Hydrophobic surface: 345.794  Hydrophilic surface: 108.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.