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PUBCHEM-ZINC03819964

 MMsINC code: MMs03077218
Type: Neutral
Formula: C16H14F3NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H14F3NO4S/c1-2-24-15(21)13-8-3-4-9-14(13)20-25(22,23)12-7-5-6-11(10-12)16(17,18)19/h3-10,20H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.351 g/mol  logS: -4.81221  SlogP: 3.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233321  Sterimol/B1: 3.28372  Sterimol/B2: 4.40094  Sterimol/B3: 6.43109
  Sterimol/B4: 6.45324  Sterimol/L: 14.4528 
 
 Surface and Volume Properties
  Accessible surface: 557.396  Positive charged surface: 265.95  Negative charged surface: 291.446  Volume: 299.125
  Hydrophobic surface: 342.539  Hydrophilic surface: 214.857
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.