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ENAMINE-ZINC03344892

 MMsINC code: MMs01385585
Type: Neutral
Formula: C16H16F3NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1C(F)(F)F)c1ccc(cc1)CCC
InChI:   InChI=1/C16H16F3NO2S/c1-2-5-12-8-10-13(11-9-12)23(21,22)20-15-7-4-3-6-14(15)16(17,18)19/h3-4,6-11,20H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.369 g/mol  logS: -5.60763  SlogP: 4.77017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149882  Sterimol/B1: 4.20097  Sterimol/B2: 4.25606  Sterimol/B3: 5.13108
  Sterimol/B4: 5.80001  Sterimol/L: 14.3853 
 
 Surface and Volume Properties
  Accessible surface: 532.736  Positive charged surface: 254.171  Negative charged surface: 278.564  Volume: 290.75
  Hydrophobic surface: 350.426  Hydrophilic surface: 182.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.