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ENAMINE-ZINC03476549

 MMsINC code: MMs01463767
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccccc1COc1ccccc1C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O
InChI:   InChI=1/C22H19ClN2O6S/c23-19-7-3-1-5-15(19)13-30-20-8-4-2-6-18(20)22(27)31-14-21(26)25-16-9-11-17(12-10-16)32(24,28)29/h1-12H,13-14H2,(H,25,26)(H2,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.54222  SlogP: 3.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010181  Sterimol/B1: 2.76398  Sterimol/B2: 2.79951  Sterimol/B3: 3.46803
  Sterimol/B4: 10.0007  Sterimol/L: 22.5597 
 
 Surface and Volume Properties
  Accessible surface: 743.585  Positive charged surface: 375.352  Negative charged surface: 368.233  Volume: 404.625
  Hydrophobic surface: 539.617  Hydrophilic surface: 203.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01463768
ENAMINE-ZINC03476549