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ENAMINE-ZINC03498298

 MMsINC code: MMs01475326
Type: Neutral
Formula: C21H17ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1ccc(Oc2ccccc2)cc1)=O
InChI:   InChI=1/C21H17ClN2O6S/c22-18-11-6-14(12-19(18)31(23,27)28)21(26)29-13-20(25)24-15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,25)(H2,23,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.894 g/mol  logS: -6.50665  SlogP: 3.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288596  Sterimol/B1: 2.88493  Sterimol/B2: 3.33709  Sterimol/B3: 4.81903
  Sterimol/B4: 6.1085  Sterimol/L: 23.1453 
 
 Surface and Volume Properties
  Accessible surface: 715.553  Positive charged surface: 358.782  Negative charged surface: 356.771  Volume: 386.5
  Hydrophobic surface: 509.748  Hydrophilic surface: 205.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01475327
ENAMINE-ZINC03498298