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PUBCHEM-ZINC00983592

MMsINC code: MMs02749232

Type: Neutral
Formula: C22H27ClN2O3S
SMILES:   Clc1ccc(cc1)CNC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H27ClN2O3S/c23-19-11-6-18(7-12-19)16-24-22(26)15-10-17-8-13-21(14-9-17)29(27,28)25-20-4-2-1-3-5-20/h6-9,11-14,20,25H,1-5,10,15-16H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.988 g/mol  logS: -5.28571  SlogP: 4.46637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463624  Sterimol/B1: 2.57381  Sterimol/B2: 4.01414  Sterimol/B3: 5.30547
  Sterimol/B4: 5.75116  Sterimol/L: 22.727 
 
 Surface and Volume Properties
  Accessible surface: 733.142  Positive charged surface: 423.649  Negative charged surface: 309.493  Volume: 405.75
  Hydrophobic surface: 606.116  Hydrophilic surface: 127.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.