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PUBCHEM-ZINC05415756

 MMsINC code: MMs03261890
Type: Neutral
Formula: C14H13BrN2O2S
SMILES:   Brc1ccccc1\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13BrN2O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-10-12-4-2-3-5-14(12)15/h2-10,17H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.24 g/mol  logS: -5.07695  SlogP: 3.06992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095131  Sterimol/B1: 2.38479  Sterimol/B2: 2.5768  Sterimol/B3: 4.87797
  Sterimol/B4: 7.80269  Sterimol/L: 14.4098 
 
 Surface and Volume Properties
  Accessible surface: 510.476  Positive charged surface: 252.715  Negative charged surface: 257.761  Volume: 277.375
  Hydrophobic surface: 406.418  Hydrophilic surface: 104.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.