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PUBCHEM-ZINC00676889

 MMsINC code: MMs02725782
Type: Neutral
Formula: C23H23ClN2O5S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1C
InChI:   InChI=1/C23H23ClN2O5S/c1-3-30-19-8-4-18(5-9-19)26-32(28,29)21-11-6-17(7-12-21)25-23(27)15-31-20-10-13-22(24)16(2)14-20/h4-14,26H,3,15H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=105.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.965 g/mol  logS: -6.36588  SlogP: 4.86542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060324  Sterimol/B1: 2.19624  Sterimol/B2: 3.72544  Sterimol/B3: 4.85562
  Sterimol/B4: 11.5006  Sterimol/L: 19.486 
 
 Surface and Volume Properties
  Accessible surface: 769.261  Positive charged surface: 427.843  Negative charged surface: 341.418  Volume: 421.5
  Hydrophobic surface: 603.539  Hydrophilic surface: 165.722
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.