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ENAMINE-ZINC03381205

 MMsINC code: MMs01407040
Type: Neutral
Formula: C22H20F2O6S
SMILES:   S(=O)(=O)(C(F)F)c1ccc(cc1)C(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)
=O
InChI:   InChI=1/C22H20F2O6S/c1-12(2)17-10-18-15(9-20(25)30-19(18)8-13(17)3)11-29-21(26)14-4-6-16(7-5-14)31(27,28)22(23)24/h4-10,12,22H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.458 g/mol  logS: -7.1595  SlogP: 4.69402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267264  Sterimol/B1: 3.52663  Sterimol/B2: 3.6796  Sterimol/B3: 5.22907
  Sterimol/B4: 5.77835  Sterimol/L: 19.7747 
 
 Surface and Volume Properties
  Accessible surface: 687.617  Positive charged surface: 333.743  Negative charged surface: 353.874  Volume: 383.25
  Hydrophobic surface: 405.218  Hydrophilic surface: 282.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.