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ASINEX-ZINC00802684

 MMsINC code: MMs00170934
Type: Neutral
Formula: C12H17FN2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(OC)c(F)cc1
InChI:   InChI=1/C12H17FN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-11(13)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -1.69053  SlogP: 0.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742034  Sterimol/B1: 2.25342  Sterimol/B2: 4.04391  Sterimol/B3: 4.74481
  Sterimol/B4: 5.35908  Sterimol/L: 13.6612 
 
 Surface and Volume Properties
  Accessible surface: 483.069  Positive charged surface: 347.365  Negative charged surface: 135.704  Volume: 252
  Hydrophobic surface: 416.749  Hydrophilic surface: 66.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00170935
ASINEX-ZINC00802684