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NCID-ZINC01711924

 MMsINC code: MMs02338801
Type: Neutral
Formula: C7H6Br2O2S
SMILES:   BrC(Br)S(=O)(=O)c1ccccc1
InChI:   InChI=1/C7H6Br2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.997 g/mol  logS: -3.14912  SlogP: 2.9536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164856  Sterimol/B1: 3.62025  Sterimol/B2: 3.64027  Sterimol/B3: 3.77047
  Sterimol/B4: 3.77194  Sterimol/L: 10.3503 
 
 Surface and Volume Properties
  Accessible surface: 374.418  Positive charged surface: 107.4  Negative charged surface: 267.018  Volume: 193.875
  Hydrophobic surface: 177.207  Hydrophilic surface: 197.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.