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ENAMINE-ZINC03241167

 MMsINC code: MMs01324859
Type: Neutral
Formula: C16H13F2N3O2S2
SMILES:   S1CCN=C1\N=C(/NS(=O)(=O)c1cc(F)ccc1F)\c1ccccc1
InChI:   InChI=1/C16H13F2N3O2S2/c17-12-6-7-13(18)14(10-12)25(22,23)21-15(11-4-2-1-3-5-11)20-16-19-8-9-24-16/h1-7,10H,8-9H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.427 g/mol  logS: -5.94145  SlogP: 2.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168567  Sterimol/B1: 2.82604  Sterimol/B2: 3.19698  Sterimol/B3: 5.32403
  Sterimol/B4: 7.55883  Sterimol/L: 13.1891 
 
 Surface and Volume Properties
  Accessible surface: 547.058  Positive charged surface: 281.189  Negative charged surface: 265.869  Volume: 309.875
  Hydrophobic surface: 423.936  Hydrophilic surface: 123.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.