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ENAMINE-ZINC03220260

 MMsINC code: MMs01312947
Type: Neutral
Formula: C22H22N2O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)NCCc1ccc(OC)cc1)=O
InChI:   InChI=1/C22H22N2O7S2/c1-30-17-7-4-15(5-8-17)10-11-23-20(26)14-31-22(27)18-9-6-16(13-19(18)25)24-33(28,29)21-3-2-12-32-21/h2-9,12-13,24-25H,10-11,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.557 g/mol  logS: -5.08383  SlogP: 2.77877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414943  Sterimol/B1: 2.39843  Sterimol/B2: 3.88737  Sterimol/B3: 4.88115
  Sterimol/B4: 8.04593  Sterimol/L: 23.249 
 
 Surface and Volume Properties
  Accessible surface: 790.995  Positive charged surface: 466.147  Negative charged surface: 324.848  Volume: 424
  Hydrophobic surface: 568.933  Hydrophilic surface: 222.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.