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PUBCHEM-ZINC06380753

 MMsINC code: MMs03694727
Type: Neutral
Formula: C16H19FN2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1C(C)C)c1cc(F)ccc1
InChI:   InChI=1/C16H19FN2O3S/c1-4-8-22-19-15(23-12-7-5-6-11(17)9-12)13(10(2)3)14(20)18-16(19)21/h5-7,9-10H,4,8H2,1-3H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.403 g/mol  logS: -5.60347  SlogP: 3.6788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232841  Sterimol/B1: 2.44391  Sterimol/B2: 2.88768  Sterimol/B3: 5.44699
  Sterimol/B4: 8.86065  Sterimol/L: 13.2574 
 
 Surface and Volume Properties
  Accessible surface: 556.63  Positive charged surface: 327.319  Negative charged surface: 229.31  Volume: 306.375
  Hydrophobic surface: 374.601  Hydrophilic surface: 182.029
 
 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.