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ASINEX-ZINC00753349

 MMsINC code: MMs00156755
Type: Neutral
Formula: C17H19FN2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(F)cc1
InChI:   InChI=1/C17H19FN2O3S/c1-23-17-5-3-2-4-16(17)19-10-12-20(13-11-19)24(21,22)15-8-6-14(18)7-9-15/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.414 g/mol  logS: -3.51439  SlogP: 2.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891484  Sterimol/B1: 2.43686  Sterimol/B2: 3.60265  Sterimol/B3: 3.70722
  Sterimol/B4: 7.3997  Sterimol/L: 16.7929 
 
 Surface and Volume Properties
  Accessible surface: 573.562  Positive charged surface: 359.397  Negative charged surface: 214.165  Volume: 312.875
  Hydrophobic surface: 504.474  Hydrophilic surface: 69.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.