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ENAMINE-ZINC03263116

 MMsINC code: MMs01337912
Type: Neutral
Formula: C22H21F3N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1occc1)c1cc(ccc1)C(F)(F)F)c1cc(ccc1C)C
InChI:   InChI=1/C22H21F3N2O4S/c1-15-8-9-16(2)20(11-15)32(29,30)27(14-21(28)26-13-19-7-4-10-31-19)18-6-3-5-17(12-18)22(23,24)25/h3-12H,13-14H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.48 g/mol  logS: -6.50528  SlogP: 5.00484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159456  Sterimol/B1: 1.9791  Sterimol/B2: 3.60493  Sterimol/B3: 7.68294
  Sterimol/B4: 8.77708  Sterimol/L: 16.866 
 
 Surface and Volume Properties
  Accessible surface: 703.4  Positive charged surface: 327.997  Negative charged surface: 375.403  Volume: 398.25
  Hydrophobic surface: 505.588  Hydrophilic surface: 197.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.