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


NCID-ZINC01596212

 MMsINC code: MMs02250309
Type: Neutral
Formula: C10H9BrO2S
SMILES:   BrC1C=Cc2c(S(=O)(=O)C1)cccc2
InChI:   InChI=1/C10H9BrO2S/c11-9-6-5-8-3-1-2-4-10(8)14(12,13)7-9/h1-6,9H,7H2/t9-/m1/s1

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)=44.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.15 g/mol  logS: -3.24732  SlogP: 2.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634786  Sterimol/B1: 2.89585  Sterimol/B2: 3.28981  Sterimol/B3: 3.60988
  Sterimol/B4: 5.485  Sterimol/L: 12.1441 
 
 Surface and Volume Properties
  Accessible surface: 395.518  Positive charged surface: 148.52  Negative charged surface: 246.998  Volume: 202
  Hydrophobic surface: 234.919  Hydrophilic surface: 160.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.