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CHEMDIV-ZINC06809694

 MMsINC code: MMs01037344
Type: Neutral
Formula: C21H13FO5S
SMILES:   S1c2c(OC1=O)c(cc(OC(=O)COc1ccccc1)c2)-c1ccc(F)cc1
InChI:   InChI=1/C21H13FO5S/c22-14-8-6-13(7-9-14)17-10-16(11-18-20(17)27-21(24)28-18)26-19(23)12-25-15-4-2-1-3-5-15/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.394 g/mol  logS: -7.68551  SlogP: 5.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055104  Sterimol/B1: 3.57741  Sterimol/B2: 3.64039  Sterimol/B3: 4.32415
  Sterimol/B4: 7.19954  Sterimol/L: 18.4396 
 
 Surface and Volume Properties
  Accessible surface: 643.552  Positive charged surface: 304.324  Negative charged surface: 334.439  Volume: 339.75
  Hydrophobic surface: 482.495  Hydrophilic surface: 161.057
 
 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.