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ENAMINE-ZINC03307013

 MMsINC code: MMs01361752
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(ccc3C)C)cc2)cc1
InChI:   InChI=1/C22H21ClN2O4S/c1-15-3-4-16(2)21(13-15)29-14-22(26)24-18-9-11-20(12-10-18)30(27,28)25-19-7-5-17(23)6-8-19/h3-13,25H,14H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=97.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -6.46221  SlogP: 4.77514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796682  Sterimol/B1: 3.00229  Sterimol/B2: 4.12739  Sterimol/B3: 6.31097
  Sterimol/B4: 6.79335  Sterimol/L: 18.3311 
 
 Surface and Volume Properties
  Accessible surface: 718.379  Positive charged surface: 376.94  Negative charged surface: 341.439  Volume: 396.875
  Hydrophobic surface: 590.933  Hydrophilic surface: 127.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.