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CHEMBRIDGE-ZINC00951842

 MMsINC code: MMs00647918
Type: Neutral
Formula: C20H16FNO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)c1cc(F)ccc1)-c1ccccc1
InChI:   InChI=1/C20H16FNO3S/c1-2-25-20(24)16-12-17(13-7-4-3-5-8-13)26-19(16)22-18(23)14-9-6-10-15(21)11-14/h3-12H,2H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.416 g/mol  logS: -6.71898  SlogP: 4.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00462431  Sterimol/B1: 2.37656  Sterimol/B2: 2.3815  Sterimol/B3: 2.49906
  Sterimol/B4: 11.6237  Sterimol/L: 17.6273 
 
 Surface and Volume Properties
  Accessible surface: 630.551  Positive charged surface: 329.452  Negative charged surface: 301.099  Volume: 334
  Hydrophobic surface: 545.928  Hydrophilic surface: 84.623
 
 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.