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ENAMINE-ZINC00640754

 MMsINC code: MMs01234729
Type: Neutral
Formula: C12H8Br2O2S
SMILES:   Brc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChI:   InChI=1/C12H8Br2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.068 g/mol  logS: -5.53021  SlogP: 4.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162039  Sterimol/B1: 2.4201  Sterimol/B2: 3.94571  Sterimol/B3: 4.51704
  Sterimol/B4: 4.81819  Sterimol/L: 14.6644 
 
 Surface and Volume Properties
  Accessible surface: 486.214  Positive charged surface: 130.586  Negative charged surface: 355.628  Volume: 254.5
  Hydrophobic surface: 429.263  Hydrophilic surface: 56.951
 
 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.