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PUBCHEM-ZINC01161807

 MMsINC code: MMs02781109
Type: Neutral
Formula: C22H21Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccncc1
InChI:   InChI=1/C22H21Cl2N3O3S/c23-19-6-7-20(24)21(14-19)31(29,30)27(13-10-17-4-2-1-3-5-17)16-22(28)26-15-18-8-11-25-12-9-18/h1-9,11-12,14H,10,13,15-16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.4 g/mol  logS: -5.27872  SlogP: 4.20457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933887  Sterimol/B1: 2.67841  Sterimol/B2: 2.87899  Sterimol/B3: 5.8509
  Sterimol/B4: 10.9668  Sterimol/L: 17.5015 
 
 Surface and Volume Properties
  Accessible surface: 716.439  Positive charged surface: 384.444  Negative charged surface: 331.994  Volume: 415.625
  Hydrophobic surface: 617.681  Hydrophilic surface: 98.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.