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


PUBCHEM-ZINC00984452

 MMsINC code: MMs02749608
Type: Neutral
Formula: C12H8OS
SMILES:   s1c2cc(O)ccc2c2c1cccc2
InChI:   InChI=1/C12H8OS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H

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)=41.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.261 g/mol  logS: -4.37004  SlogP: 3.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00344595  Sterimol/B1: 2.0996  Sterimol/B2: 2.28101  Sterimol/B3: 2.74305
  Sterimol/B4: 5.5467  Sterimol/L: 12.6783 
 
 Surface and Volume Properties
  Accessible surface: 381.787  Positive charged surface: 180.895  Negative charged surface: 189.246  Volume: 186.125
  Hydrophobic surface: 329.686  Hydrophilic surface: 52.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.