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IFLAB-ZINC04275700

 MMsINC code: MMs02034371
Type: Neutral
Formula: C14H12FNO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H12FNO3S/c1-2-19-14(18)11-7-8-20-13(11)16-12(17)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.318 g/mol  logS: -4.3238  SlogP: 3.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069484  Sterimol/B1: 2.37729  Sterimol/B2: 2.38259  Sterimol/B3: 2.7979
  Sterimol/B4: 7.8776  Sterimol/L: 15.3406 
 
 Surface and Volume Properties
  Accessible surface: 516.857  Positive charged surface: 269.504  Negative charged surface: 247.354  Volume: 258.75
  Hydrophobic surface: 431.833  Hydrophilic surface: 85.024
 
 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.