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PUBCHEM-ZINC06932520

 MMsINC code: MMs03906136
Type: Neutral
Formula: C17H21F3N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1cc2c(CCN(C2)C(=O)C(F)(F)F)cc1
InChI:   InChI=1/C17H21F3N2O3S/c1-12-4-2-3-8-22(12)26(24,25)15-6-5-13-7-9-21(11-14(13)10-15)16(23)17(18,19)20/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.426 g/mol  logS: -3.6868  SlogP: 3.38297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883186  Sterimol/B1: 3.20328  Sterimol/B2: 3.31218  Sterimol/B3: 4.65634
  Sterimol/B4: 6.84036  Sterimol/L: 15.0137 
 
 Surface and Volume Properties
  Accessible surface: 568.013  Positive charged surface: 318.895  Negative charged surface: 249.117  Volume: 324.375
  Hydrophobic surface: 375.595  Hydrophilic surface: 192.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.