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


ALFAAESAR-ZINC00404107

 MMsINC code: MMs00021021
Type: Neutral
Formula: C7H7BrS
SMILES:   Brc1cc(SC)ccc1
InChI:   InChI=1/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,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)=20.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.103 g/mol  logS: -3.49667  SlogP: 3.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202087  Sterimol/B1: 2.37474  Sterimol/B2: 2.37537  Sterimol/B3: 3.98345
  Sterimol/B4: 5.39337  Sterimol/L: 10.185 
 
 Surface and Volume Properties
  Accessible surface: 344.126  Positive charged surface: 125.28  Negative charged surface: 218.846  Volume: 156.25
  Hydrophobic surface: 301.207  Hydrophilic surface: 42.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.