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CHEMDIV-ZINC00554379

 MMsINC code: MMs00855273
Type: Neutral
Formula: C14H13FN2O2S2
SMILES:   s1cccc1C1=NN(S(=O)(=O)C)C(C1)c1ccccc1F
InChI:   InChI=1/C14H13FN2O2S2/c1-21(18,19)17-13(10-5-2-3-6-11(10)15)9-12(16-17)14-7-4-8-20-14/h2-8,13H,9H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.4 g/mol  logS: -3.49926  SlogP: 3.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154684  Sterimol/B1: 2.37959  Sterimol/B2: 3.51621  Sterimol/B3: 4.62637
  Sterimol/B4: 8.05055  Sterimol/L: 13.762 
 
 Surface and Volume Properties
  Accessible surface: 516.645  Positive charged surface: 241.415  Negative charged surface: 275.23  Volume: 274.125
  Hydrophobic surface: 452.235  Hydrophilic surface: 64.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.