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PUBCHEM-ZINC00674181

 MMsINC code: MMs02725136
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(cc(c3)C)C)cc2)cc1
InChI:   InChI=1/C22H21ClN2O4S/c1-15-11-16(2)13-19(12-15)25-30(27,28)21-9-5-18(6-10-21)24-22(26)14-29-20-7-3-17(23)4-8-20/h3-13,25H,14H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=93.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -6.77566  SlogP: 4.77514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10101  Sterimol/B1: 2.31609  Sterimol/B2: 2.39091  Sterimol/B3: 7.07593
  Sterimol/B4: 8.47044  Sterimol/L: 19.4535 
 
 Surface and Volume Properties
  Accessible surface: 723.215  Positive charged surface: 376.897  Negative charged surface: 346.318  Volume: 395.875
  Hydrophobic surface: 587.312  Hydrophilic surface: 135.903
 
 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.