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


ENAMINE-ZINC00390888

 MMsINC code: MMs01229659
Type: Neutral
Formula: C12H10O3S
SMILES:   s1cccc1C(=O)COc1ccccc1O
InChI:   InChI=1/C12H10O3S/c13-9-4-1-2-5-11(9)15-8-10(14)12-6-3-7-16-12/h1-7,13H,8H2

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)=61.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -2.97923  SlogP: 2.7154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00650864  Sterimol/B1: 2.35038  Sterimol/B2: 2.39757  Sterimol/B3: 3.32824
  Sterimol/B4: 5.12823  Sterimol/L: 14.6112 
 
 Surface and Volume Properties
  Accessible surface: 446.605  Positive charged surface: 218.462  Negative charged surface: 228.143  Volume: 211.75
  Hydrophobic surface: 353.396  Hydrophilic surface: 93.209
 
 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.