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PUBCHEM-ZINC06352251

 MMsINC code: MMs03681850
Type: Neutral
Formula: C17H16F3NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(OCC)=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H16F3NO4S/c1-2-25-16(22)11-12-3-7-14(8-4-12)21-26(23,24)15-9-5-13(6-10-15)17(18,19)20/h3-10,21H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.378 g/mol  logS: -4.87368  SlogP: 3.92327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640788  Sterimol/B1: 3.739  Sterimol/B2: 3.88763  Sterimol/B3: 4.33559
  Sterimol/B4: 6.3433  Sterimol/L: 18.0931 
 
 Surface and Volume Properties
  Accessible surface: 610.87  Positive charged surface: 310.417  Negative charged surface: 300.453  Volume: 317.125
  Hydrophobic surface: 368.25  Hydrophilic surface: 242.62
 
 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.