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ENAMINE-ZINC03557236

 MMsINC code: MMs01507092
Type: Neutral
Formula: C20H21FN2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(F)ccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H21FN2O6S/c21-15-2-1-3-16(12-15)29-14-20(24)22-6-8-23(9-7-22)30(25,26)17-4-5-18-19(13-17)28-11-10-27-18/h1-5,12-13H,6-11,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.796 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: 0.0780306  Sterimol/B1: 2.84293  Sterimol/B2: 2.87962  Sterimol/B3: 5.96612
  Sterimol/B4: 6.43225  Sterimol/L: 19.977 
 
 Surface and Volume Properties
  Accessible surface: 669.979  Positive charged surface: 418.001  Negative charged surface: 251.977  Volume: 371.625
  Hydrophobic surface: 555.989  Hydrophilic surface: 113.99
 
 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.