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NCID-ZINC05812599

 MMsINC code: MMs02501675
Type: Neutral
Formula: C6H4Cl2O3S
SMILES:   Clc1cc(S(O)=O)cc(Cl)c1O
InChI:   InChI=1/C6H4Cl2O3S/c7-4-1-3(12(10)11)2-5(8)6(4)9/h1-2,9H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8951 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: 0.0417537  Sterimol/B1: 2.25507  Sterimol/B2: 3.05344  Sterimol/B3: 3.31061
  Sterimol/B4: 6.32692  Sterimol/L: 10.4486 
 
 Surface and Volume Properties
  Accessible surface: 361.374  Positive charged surface: 136.995  Negative charged surface: 224.379  Volume: 160
  Hydrophobic surface: 211.618  Hydrophilic surface: 149.756
 
 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


MMs02501676
NCID-ZINC05812599