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ENAMINE-ZINC03556683

 MMsINC code: MMs01506783
Type: Neutral
Formula: C22H21FN2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccccc1F)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21FN2O3S/c23-21-8-4-3-7-19(21)16-22(26)24-11-13-25(14-12-24)29(27,28)20-10-9-17-5-1-2-6-18(17)15-20/h1-10,15H,11-14,16H2

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Potential Energy
Epot(MMFF94)=87.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -5.51609  SlogP: 3.05447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792212  Sterimol/B1: 2.39861  Sterimol/B2: 3.81972  Sterimol/B3: 4.2143
  Sterimol/B4: 7.47208  Sterimol/L: 19.2285 
 
 Surface and Volume Properties
  Accessible surface: 662.198  Positive charged surface: 363.883  Negative charged surface: 287.244  Volume: 374.5
  Hydrophobic surface: 584.954  Hydrophilic surface: 77.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.