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PUBCHEM-ZINC01162511

 MMsINC code: MMs02781213
Type: Neutral
Formula: C22H27ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H27ClN2O3S/c1-17-6-5-7-18(14-17)15-25(16-22(26)24-20-8-3-2-4-9-20)29(27,28)21-12-10-19(23)11-13-21/h5-7,10-14,20H,2-4,8-9,15-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.988 g/mol  logS: -5.91826  SlogP: 4.55462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113301  Sterimol/B1: 2.39397  Sterimol/B2: 2.72038  Sterimol/B3: 5.57574
  Sterimol/B4: 10.7659  Sterimol/L: 17.8099 
 
 Surface and Volume Properties
  Accessible surface: 695.665  Positive charged surface: 416.869  Negative charged surface: 278.796  Volume: 404.375
  Hydrophobic surface: 626.772  Hydrophilic surface: 68.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.