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ASINEX-ZINC00912611

 MMsINC code: MMs00216924
Type: Neutral
Formula: C18H19FN2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H19FN2O4S/c19-14-1-3-15(4-2-14)20-7-9-21(10-8-20)26(22,23)16-5-6-17-18(13-16)25-12-11-24-17/h1-6,13H,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.424 g/mol  logS: -3.71361  SlogP: 2.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156605  Sterimol/B1: 3.58768  Sterimol/B2: 4.8452  Sterimol/B3: 4.93278
  Sterimol/B4: 6.26407  Sterimol/L: 14.9111 
 
 Surface and Volume Properties
  Accessible surface: 580.13  Positive charged surface: 367.932  Negative charged surface: 212.198  Volume: 327.625
  Hydrophobic surface: 489.365  Hydrophilic surface: 90.765
 
 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: no related molecules available.