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PUBCHEM-ZINC00255322

 MMsINC code: MMs02646311
Type: Neutral
Formula: C14H13FN2O2S
SMILES:   s1cccc1CC(=O)NCC(=O)Nc1ccccc1F
InChI:   InChI=1/C14H13FN2O2S/c15-11-5-1-2-6-12(11)17-14(19)9-16-13(18)8-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,18)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -3.69056  SlogP: 2.18457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022329  Sterimol/B1: 2.55399  Sterimol/B2: 2.9268  Sterimol/B3: 3.90035
  Sterimol/B4: 5.57874  Sterimol/L: 18.1487 
 
 Surface and Volume Properties
  Accessible surface: 527.545  Positive charged surface: 284.261  Negative charged surface: 243.284  Volume: 260.25
  Hydrophobic surface: 439.162  Hydrophilic surface: 88.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.