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


CHEMBRIDGE-ZINC00299183

 MMsINC code: MMs00603557
Type: Neutral
Formula: C11H7BrO2S
SMILES:   Brc1ccccc1OC(=O)c1sccc1
InChI:   InChI=1/C11H7BrO2S/c12-8-4-1-2-5-9(8)14-11(13)10-6-3-7-15-10/h1-7H

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)=52.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.145 g/mol  logS: -4.396  SlogP: 3.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624336  Sterimol/B1: 2.57521  Sterimol/B2: 3.43575  Sterimol/B3: 3.81326
  Sterimol/B4: 6.00111  Sterimol/L: 13.577 
 
 Surface and Volume Properties
  Accessible surface: 430.813  Positive charged surface: 156.571  Negative charged surface: 274.242  Volume: 212.625
  Hydrophobic surface: 401.084  Hydrophilic surface: 29.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.