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MAYBRIDGE-ZINC00115806

 MMsINC code: MMs02134228
Type: Neutral
Formula: C13H12FNO4S2
SMILES:   s1cc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1C(OC)=O
InChI:   InChI=1/C13H12FNO4S2/c1-8-7-20-12(13(16)19-2)11(8)15-21(17,18)10-5-3-9(14)4-6-10/h3-7,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.372 g/mol  logS: -3.69057  SlogP: 2.78302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297308  Sterimol/B1: 4.13883  Sterimol/B2: 4.5639  Sterimol/B3: 4.64995
  Sterimol/B4: 5.38913  Sterimol/L: 11.285 
 
 Surface and Volume Properties
  Accessible surface: 484.935  Positive charged surface: 251.808  Negative charged surface: 233.127  Volume: 266.125
  Hydrophobic surface: 395.657  Hydrophilic surface: 89.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.