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PUBCHEM-ZINC01062703

 MMsINC code: MMs02762785
Type: Neutral
Formula: C22H20ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1OCC(=O)NCc1ncccc1
InChI:   InChI=1/C22H20ClN3O4S/c23-19-13-18(31(28,29)26-12-10-16-5-1-2-7-20(16)26)8-9-21(19)30-15-22(27)25-14-17-6-3-4-11-24-17/h1-9,11,13H,10,12,14-15H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=101.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.938 g/mol  logS: -4.92609  SlogP: 3.44797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549655  Sterimol/B1: 2.29044  Sterimol/B2: 5.07617  Sterimol/B3: 5.22327
  Sterimol/B4: 7.07793  Sterimol/L: 20.8713 
 
 Surface and Volume Properties
  Accessible surface: 730.166  Positive charged surface: 408.446  Negative charged surface: 321.72  Volume: 401.625
  Hydrophobic surface: 605.748  Hydrophilic surface: 124.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.