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OAKWOOD-ZINC04716470

 MMsINC code: MMs02553366
Type: Neutral
Formula: C12H3BrF6O3S
SMILES:   Brc1cc(F)c(S(Oc2c(F)c(F)c(F)c(F)c2F)(=O)=O)cc1
InChI:   InChI=1/C12H3BrF6O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.111 g/mol  logS: -6.34248  SlogP: 4.0514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166472  Sterimol/B1: 2.44287  Sterimol/B2: 4.73673  Sterimol/B3: 4.78801
  Sterimol/B4: 5.1431  Sterimol/L: 13.4912 
 
 Surface and Volume Properties
  Accessible surface: 476.453  Positive charged surface: 121.822  Negative charged surface: 354.631  Volume: 251.125
  Hydrophobic surface: 410.666  Hydrophilic surface: 65.787
 
 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.