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OTAVA-ZINC05234957

 MMsINC code: MMs02589795
Type: Neutral
Formula: C13H9BrFNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C(O)=O)c(F)cc2)cc1
InChI:   InChI=1/C13H9BrFNO4S/c14-8-1-3-9(4-2-8)16-21(19,20)10-5-6-12(15)11(7-10)13(17)18/h1-7,16H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.186 g/mol  logS: -4.40149  SlogP: 3.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230331  Sterimol/B1: 2.8264  Sterimol/B2: 4.19893  Sterimol/B3: 5.16609
  Sterimol/B4: 5.84512  Sterimol/L: 13.7449 
 
 Surface and Volume Properties
  Accessible surface: 506.591  Positive charged surface: 202.546  Negative charged surface: 304.046  Volume: 264.75
  Hydrophobic surface: 331.373  Hydrophilic surface: 175.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02589796
OTAVA-ZINC05234957