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NCID-ZINC01648219

 MMsINC code: MMs02288450
Type: Neutral
Formula: C6H4Cl2O3S
SMILES:   Clc1ccc(Cl)cc1S(O)(=O)=O
InChI:   InChI=1/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.70136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.067 g/mol  logS: -2.90353  SlogP: 1.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467194  Sterimol/B1: 2.41405  Sterimol/B2: 3.39545  Sterimol/B3: 4.75101
  Sterimol/B4: 4.93506  Sterimol/L: 9.91432 
 
 Surface and Volume Properties
  Accessible surface: 351.225  Positive charged surface: 97.6916  Negative charged surface: 253.534  Volume: 158
  Hydrophobic surface: 239.54  Hydrophilic surface: 111.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02288451
NCID-ZINC01648219