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PUBCHEM-ZINC00892216

 MMsINC code: MMs02741591
Type: Neutral
Formula: C13H13BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(N)cc2OC)cc1
InChI:   InChI=1/C13H13BrN2O3S/c1-19-13-8-10(15)4-7-12(13)16-20(17,18)11-5-2-9(14)3-6-11/h2-8,16H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.228 g/mol  logS: -3.90837  SlogP: 2.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301364  Sterimol/B1: 2.55913  Sterimol/B2: 4.55565  Sterimol/B3: 5.68725
  Sterimol/B4: 7.0932  Sterimol/L: 12.109 
 
 Surface and Volume Properties
  Accessible surface: 518.769  Positive charged surface: 269  Negative charged surface: 249.769  Volume: 272.25
  Hydrophobic surface: 372.963  Hydrophilic surface: 145.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.