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ENAMINE-ZINC03267366

 MMsINC code: MMs01340319
Type: Neutral
Formula: C22H21NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(Oc2ccccc2OC)cc1
InChI:   InChI=1/C22H21NO6S/c1-28-20-9-5-6-10-21(20)29-17-11-13-18(14-12-17)30(26,27)23-19(22(24)25)15-16-7-3-2-4-8-16/h2-14,19,23H,15H2,1H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.477 g/mol  logS: -4.88116  SlogP: 3.46167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108089  Sterimol/B1: 3.26209  Sterimol/B2: 3.29238  Sterimol/B3: 5.3727
  Sterimol/B4: 7.04904  Sterimol/L: 16.063 
 
 Surface and Volume Properties
  Accessible surface: 643.715  Positive charged surface: 394.021  Negative charged surface: 249.695  Volume: 384
  Hydrophobic surface: 482.506  Hydrophilic surface: 161.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01340320
ENAMINE-ZINC03267366