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CHEMDIV-ZINC06809712

 MMsINC code: MMs01037361
Type: Neutral
Formula: C22H15FO5S
SMILES:   S1c2c(OC1=O)c(cc(OC(=O)COc1ccc(F)cc1)c2)-c1cc(ccc1)C
InChI:   InChI=1/C22H15FO5S/c1-13-3-2-4-14(9-13)18-10-17(11-19-21(18)28-22(25)29-19)27-20(24)12-26-16-7-5-15(23)6-8-16/h2-11H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.421 g/mol  logS: -8.15943  SlogP: 5.39002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501744  Sterimol/B1: 2.17411  Sterimol/B2: 2.50954  Sterimol/B3: 4.81907
  Sterimol/B4: 9.95902  Sterimol/L: 19.1467 
 
 Surface and Volume Properties
  Accessible surface: 667.969  Positive charged surface: 328.355  Negative charged surface: 334.573  Volume: 358.875
  Hydrophobic surface: 507.607  Hydrophilic surface: 160.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.