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NCID-ZINC05812589

 MMsINC code: MMs02501669
Type: Neutral
Formula: C6H4Cl2O3S
SMILES:   Clc1cc(Cl)cc(S(O)=O)c1O
InChI:   InChI=1/C6H4Cl2O3S/c7-3-1-4(8)6(9)5(2-3)12(10)11/h1-2,9H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.067 g/mol  logS: -2.69106  SlogP: 1.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498885  Sterimol/B1: 2.50557  Sterimol/B2: 2.99407  Sterimol/B3: 4.09196
  Sterimol/B4: 5.38427  Sterimol/L: 10.2701 
 
 Surface and Volume Properties
  Accessible surface: 359.589  Positive charged surface: 131.104  Negative charged surface: 228.485  Volume: 160.125
  Hydrophobic surface: 214.904  Hydrophilic surface: 144.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02501670
NCID-ZINC05812589