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PUBCHEM-ZINC02178565

 MMsINC code: MMs02881713
Type: Neutral
Formula: C22H17Cl5N2O3S
SMILES:   Clc1cccc(Cl)c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1ccc(Cl)cc1C
l
InChI:   InChI=1/C22H17Cl5N2O3S/c23-15-6-8-17(9-7-15)33(31,32)29(12-18-19(25)2-1-3-20(18)26)13-22(30)28-11-14-4-5-16(24)10-21(14)27/h1-10H,11-13H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.72 g/mol  logS: -8.67826  SlogP: 6.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765481  Sterimol/B1: 2.14619  Sterimol/B2: 4.03368  Sterimol/B3: 4.77568
  Sterimol/B4: 10.3055  Sterimol/L: 18.6994 
 
 Surface and Volume Properties
  Accessible surface: 728.847  Positive charged surface: 259.949  Negative charged surface: 468.898  Volume: 447.25
  Hydrophobic surface: 662.555  Hydrophilic surface: 66.292
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.