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PUBCHEM-ZINC06591069

 MMsINC code: MMs03810155
Type: Neutral
Formula: C15H15FN2O2S
SMILES:   S(=O)(=O)(N\C(=N/CC)\c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C15H15FN2O2S/c1-2-17-15(12-6-4-3-5-7-12)18-21(19,20)14-10-8-13(16)9-11-14/h3-11H,2H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -4.29492  SlogP: 2.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259884  Sterimol/B1: 2.79658  Sterimol/B2: 3.2167  Sterimol/B3: 5.95394
  Sterimol/B4: 6.0533  Sterimol/L: 13.5421 
 
 Surface and Volume Properties
  Accessible surface: 492.776  Positive charged surface: 265.541  Negative charged surface: 227.235  Volume: 274.125
  Hydrophobic surface: 401.341  Hydrophilic surface: 91.435
 
 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.