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NCID-ZINC01663002

 MMsINC code: MMs02299592
Type: Neutral
Formula: C22H22ClNO4S
SMILES:   Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(O)COc1ccccc1
InChI:   InChI=1/C22H22ClNO4S/c1-17-11-13-20(14-12-17)29(26,27)24(22-10-6-5-9-21(22)23)15-18(25)16-28-19-7-3-2-4-8-19/h2-14,18,25H,15-16H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=113.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.94 g/mol  logS: -5.97269  SlogP: 4.28362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671922  Sterimol/B1: 2.34984  Sterimol/B2: 3.03628  Sterimol/B3: 4.93145
  Sterimol/B4: 10.0186  Sterimol/L: 18.2994 
 
 Surface and Volume Properties
  Accessible surface: 667.555  Positive charged surface: 360.504  Negative charged surface: 307.051  Volume: 390.875
  Hydrophobic surface: 591.872  Hydrophilic surface: 75.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.