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NCID-ZINC01672898

 MMsINC code: MMs02308943
Type: Neutral
Formula: C8H5BrO2S
SMILES:   BrC=1S(=O)(=O)c2c(C=1)cccc2
InChI:   InChI=1/C8H5BrO2S/c9-8-5-6-3-1-2-4-7(6)12(8,10)11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.096 g/mol  logS: -3.36883  SlogP: 2.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403012  Sterimol/B1: 3.06491  Sterimol/B2: 3.06823  Sterimol/B3: 3.22604
  Sterimol/B4: 4.67347  Sterimol/L: 11.3116 
 
 Surface and Volume Properties
  Accessible surface: 365.503  Positive charged surface: 110.2  Negative charged surface: 255.303  Volume: 168.875
  Hydrophobic surface: 293.464  Hydrophilic surface: 72.039
 
 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.