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PUBCHEM-ZINC06523109

 MMsINC code: MMs03781295
Type: Neutral
Formula: C13H11BrO3S
SMILES:   Brc1ccc(S(Oc2cc(ccc2)C)(=O)=O)cc1
InChI:   InChI=1/C13H11BrO3S/c1-10-3-2-4-12(9-10)17-18(15,16)13-7-5-11(14)6-8-13/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.198 g/mol  logS: -5.04652  SlogP: 3.52522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114373  Sterimol/B1: 2.42595  Sterimol/B2: 2.46366  Sterimol/B3: 3.94613
  Sterimol/B4: 7.75711  Sterimol/L: 12.5323 
 
 Surface and Volume Properties
  Accessible surface: 469.06  Positive charged surface: 184.056  Negative charged surface: 285.004  Volume: 251.75
  Hydrophobic surface: 398.421  Hydrophilic surface: 70.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.