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ENAMINE-ZINC03465309

 MMsINC code: MMs01459295
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C22H19ClN2O6S/c23-18-8-7-16(22(27)31-14-21(26)24-13-17-5-3-11-30-17)12-20(18)32(28,29)25-10-9-15-4-1-2-6-19(15)25/h1-8,11-12H,9-10,13-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.11423  SlogP: 3.42397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036377  Sterimol/B1: 2.5082  Sterimol/B2: 2.97905  Sterimol/B3: 5.01313
  Sterimol/B4: 8.90632  Sterimol/L: 21.6834 
 
 Surface and Volume Properties
  Accessible surface: 722.925  Positive charged surface: 375.656  Negative charged surface: 347.269  Volume: 402.25
  Hydrophobic surface: 560.002  Hydrophilic surface: 162.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.