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PUBCHEM-ZINC04668963

 MMsINC code: MMs03150761
Type: Neutral
Formula: C8H5ClO2S
SMILES:   ClC=1c2c(S(=O)(=O)C=1)cccc2
InChI:   InChI=1/C8H5ClO2S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.645 g/mol  logS: -2.75137  SlogP: 2.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435897  Sterimol/B1: 3.06479  Sterimol/B2: 3.06836  Sterimol/B3: 4.18879
  Sterimol/B4: 4.68147  Sterimol/L: 9.84916 
 
 Surface and Volume Properties
  Accessible surface: 343.991  Positive charged surface: 115.744  Negative charged surface: 228.246  Volume: 156.25
  Hydrophobic surface: 265.841  Hydrophilic surface: 78.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.