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ACROSORGANICS-ZINC01555814

 MMsINC code: MMs00009190
Type: Ionized
Formula: C6H3Cl2O4S-
SMILES:   Clc1cc(Cl)cc(S(=O)(=O)[O-])c1O
InChI:   InChI=1/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.91526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.058 g/mol  logS: -2.6131  SlogP: 1.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493165  Sterimol/B1: 3.04945  Sterimol/B2: 3.05063  Sterimol/B3: 3.1778
  Sterimol/B4: 6.23657  Sterimol/L: 9.42143 
 
 Surface and Volume Properties
  Accessible surface: 355.545  Positive charged surface: 68.3953  Negative charged surface: 287.149  Volume: 160.875
  Hydrophobic surface: 221.163  Hydrophilic surface: 134.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00009189
ACROSORGANICS-ZINC01555814