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CHEMDIV-ZINC06809695

 MMsINC code: MMs01037345
Type: Neutral
Formula: C22H15FO5S
SMILES:   S1c2c(OC1=O)c(cc(OC(=O)COc1ccc(cc1)C)c2)-c1ccc(F)cc1
InChI:   InChI=1/C22H15FO5S/c1-13-2-8-16(9-3-13)26-12-20(24)27-17-10-18(14-4-6-15(23)7-5-14)21-19(11-17)29-22(25)28-21/h2-11H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.763 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: 0.044693  Sterimol/B1: 3.43832  Sterimol/B2: 3.7583  Sterimol/B3: 4.44635
  Sterimol/B4: 7.20649  Sterimol/L: 19.3448 
 
 Surface and Volume Properties
  Accessible surface: 666.439  Positive charged surface: 328.64  Negative charged surface: 334.065  Volume: 356.875
  Hydrophobic surface: 506.64  Hydrophilic surface: 159.799
 
 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.