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PUBCHEM-ZINC02085111

MMsINC code: MMs02871184

Type: Neutral
Formula: C23H22Cl2N2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H22Cl2N2O3S/c24-20-10-12-21(13-11-20)31(29,30)27(16-19-8-4-5-9-22(19)25)17-23(28)26-15-14-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.412 g/mol  logS: -6.53686  SlogP: 4.80957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972348  Sterimol/B1: 4.11063  Sterimol/B2: 4.38655  Sterimol/B3: 5.15177
  Sterimol/B4: 9.00233  Sterimol/L: 18.2461 
 
 Surface and Volume Properties
  Accessible surface: 731.66  Positive charged surface: 348.104  Negative charged surface: 383.556  Volume: 422.125
  Hydrophobic surface: 654.273  Hydrophilic surface: 77.387
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.