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PUBCHEM-ZINC03128360

 MMsINC code: MMs02998004
Type: Neutral
Formula: C21H18Cl2O4S
SMILES:   Clc1ccc(cc1)C(O)(CS(=O)(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1
InChI:   InChI=1/C21H18Cl2O4S/c1-27-19-10-12-20(13-11-19)28(25,26)14-21(24,15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-13,24H,14H2,1H3

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Potential Energy
Epot(MMFF94)=113.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.343 g/mol  logS: -6.37779  SlogP: 5.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121189  Sterimol/B1: 4.01826  Sterimol/B2: 4.23156  Sterimol/B3: 5.64152
  Sterimol/B4: 8.13807  Sterimol/L: 16.6237 
 
 Surface and Volume Properties
  Accessible surface: 651.734  Positive charged surface: 305.333  Negative charged surface: 346.401  Volume: 376.5
  Hydrophobic surface: 580.307  Hydrophilic surface: 71.427
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.