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PUBCHEM-ZINC05839998

MMsINC code: MMs03410209

Type: Ionized
Formula: C7H5ClNO4S-
SMILES:   ClNS(=O)(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C7H6ClNO4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,9H,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.639 g/mol  logS: -2.61255  SlogP: -0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671593  Sterimol/B1: 2.52624  Sterimol/B2: 3.00379  Sterimol/B3: 3.27508
  Sterimol/B4: 4.86845  Sterimol/L: 12.6991 
 
 Surface and Volume Properties
  Accessible surface: 379.069  Positive charged surface: 176.875  Negative charged surface: 202.195  Volume: 173
  Hydrophobic surface: 203.844  Hydrophilic surface: 175.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03410208
PUBCHEM-ZINC05839998