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MAYBRIDGE-ZINC02146157

 MMsINC code: MMs02158512
Type: Neutral
Formula: C12H8BrFO5S2
SMILES:   Brc1csc(C(OC)=O)c1OS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C12H8BrFO5S2/c1-18-12(15)11-10(9(13)6-20-11)19-21(16,17)8-4-2-7(14)3-5-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.225 g/mol  logS: -5.05598  SlogP: 3.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748562  Sterimol/B1: 2.88064  Sterimol/B2: 4.10375  Sterimol/B3: 4.31381
  Sterimol/B4: 5.7799  Sterimol/L: 14.8273 
 
 Surface and Volume Properties
  Accessible surface: 485.683  Positive charged surface: 208.644  Negative charged surface: 277.038  Volume: 266.5
  Hydrophobic surface: 395.77  Hydrophilic surface: 89.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.