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OAKWOOD-ZINC04716465

 MMsINC code: MMs02553361
Type: Neutral
Formula: C12H4BrF5O3S
SMILES:   Brc1ccccc1S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)=O
InChI:   InChI=1/C12H4BrF5O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.121 g/mol  logS: -6.0475  SlogP: 3.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180233  Sterimol/B1: 2.79486  Sterimol/B2: 3.45838  Sterimol/B3: 4.88612
  Sterimol/B4: 5.7938  Sterimol/L: 11.9587 
 
 Surface and Volume Properties
  Accessible surface: 459.381  Positive charged surface: 134.389  Negative charged surface: 324.992  Volume: 247.5
  Hydrophobic surface: 406.16  Hydrophilic surface: 53.221
 
 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.