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CHEMBLOCK-ZINC01424640

 MMsINC code: MMs00520314
Type: Neutral
Formula: C14H12FNO4S
SMILES:   s1ccc(NC(=O)COc2ccc(F)cc2)c1C(OC)=O
InChI:   InChI=1/C14H12FNO4S/c1-19-14(18)13-11(6-7-21-13)16-12(17)8-20-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.317 g/mol  logS: -3.91507  SlogP: 2.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605023  Sterimol/B1: 1.969  Sterimol/B2: 2.33334  Sterimol/B3: 2.54912
  Sterimol/B4: 8.1918  Sterimol/L: 16.8431 
 
 Surface and Volume Properties
  Accessible surface: 531.271  Positive charged surface: 293.194  Negative charged surface: 238.077  Volume: 261.75
  Hydrophobic surface: 451.914  Hydrophilic surface: 79.357
 
 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.