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PUBCHEM-ZINC06593932

 MMsINC code: MMs03812371
Type: Neutral
Formula: C12H15F2NO2S
SMILES:   S(=O)(=O)(N(CC(C)=C)CC)c1ccc(F)cc1F
InChI:   InChI=1/C12H15F2NO2S/c1-4-15(8-9(2)3)18(16,17)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8H2,1,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.319 g/mol  logS: -2.72879  SlogP: 2.5515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100715  Sterimol/B1: 2.53897  Sterimol/B2: 2.5784  Sterimol/B3: 4.85763
  Sterimol/B4: 6.75105  Sterimol/L: 13.5165 
 
 Surface and Volume Properties
  Accessible surface: 449.805  Positive charged surface: 231.285  Negative charged surface: 218.52  Volume: 241.125
  Hydrophobic surface: 342.46  Hydrophilic surface: 107.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.