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IBS-ZINC03882844

 MMsINC code: MMs01871979
Type: Ionized
Formula: C8H8ClO3S-
SMILES:   ClCCc1ccc(S(=O)(=O)[O-])cc1
InChI:   InChI=1/C8H9ClO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.668 g/mol  logS: -2.30678  SlogP: 1.37197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784026  Sterimol/B1: 2.43412  Sterimol/B2: 2.64685  Sterimol/B3: 3.10992
  Sterimol/B4: 4.85746  Sterimol/L: 12.9152 
 
 Surface and Volume Properties
  Accessible surface: 385.4  Positive charged surface: 138.67  Negative charged surface: 246.729  Volume: 176.625
  Hydrophobic surface: 198.286  Hydrophilic surface: 187.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs01871978
IBS-ZINC03882844