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PUBCHEM-ZINC00986244

 MMsINC code: MMs02749926
Type: Neutral
Formula: C9H5BrF3N3O2S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2sc(nn2)C(F)(F)F)cc1
InChI:   InChI=1/C9H5BrF3N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.188 g/mol  logS: -4.96369  SlogP: 3.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107752  Sterimol/B1: 2.64458  Sterimol/B2: 4.37087  Sterimol/B3: 4.49687
  Sterimol/B4: 6.1108  Sterimol/L: 13.4332 
 
 Surface and Volume Properties
  Accessible surface: 489.037  Positive charged surface: 112.592  Negative charged surface: 376.446  Volume: 244.375
  Hydrophobic surface: 262.438  Hydrophilic surface: 226.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.