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ENAMINE-ZINC03578875

 MMsINC code: MMs01516631
Type: Neutral
Formula: C22H19FN2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)C)c1ccc(F)cc1
InChI:   InChI=1/C22H19FN2O5S/c1-25(31(27,28)15-9-7-14(23)8-10-15)13-22(26)24-18-12-20-17(11-21(18)29-2)16-5-3-4-6-19(16)30-20/h3-12H,13H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=100.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.467 g/mol  logS: -6.93224  SlogP: 3.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462526  Sterimol/B1: 1.969  Sterimol/B2: 4.86829  Sterimol/B3: 6.48423
  Sterimol/B4: 7.02686  Sterimol/L: 20.9809 
 
 Surface and Volume Properties
  Accessible surface: 695.418  Positive charged surface: 408.448  Negative charged surface: 275.368  Volume: 383.625
  Hydrophobic surface: 592.141  Hydrophilic surface: 103.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.