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PUBCHEM-ZINC01003967

 MMsINC code: MMs02754686
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1C
InChI:   InChI=1/C22H21ClN2O4S/c1-16-14-19(10-13-21(16)23)29-15-22(26)24-17-8-11-20(12-9-17)30(27,28)25(2)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=113.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -6.06387  SlogP: 4.49102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430753  Sterimol/B1: 3.29295  Sterimol/B2: 3.7165  Sterimol/B3: 5.37935
  Sterimol/B4: 6.83298  Sterimol/L: 20.6573 
 
 Surface and Volume Properties
  Accessible surface: 712.787  Positive charged surface: 388.664  Negative charged surface: 324.124  Volume: 397.25
  Hydrophobic surface: 608.401  Hydrophilic surface: 104.386
 
 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.