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ENAMINE-ZINC02631421

 MMsINC code: MMs01262558
Type: Neutral
Formula: C20H21FN2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1F)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H21FN2O6S/c21-16-3-1-2-4-17(16)29-14-20(24)22-7-9-23(10-8-22)30(25,26)15-5-6-18-19(13-15)28-12-11-27-18/h1-6,13H,7-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.46 g/mol  logS: -3.90316  SlogP: 1.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782823  Sterimol/B1: 2.33397  Sterimol/B2: 3.8476  Sterimol/B3: 5.11752
  Sterimol/B4: 6.94476  Sterimol/L: 19.9867 
 
 Surface and Volume Properties
  Accessible surface: 675.687  Positive charged surface: 426.707  Negative charged surface: 248.98  Volume: 371.125
  Hydrophobic surface: 562.594  Hydrophilic surface: 113.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.