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CHEMBLOCK-ZINC01691616

 MMsINC code: MMs00528631
Type: Ionized
Formula: C8H4NO5S-
SMILES:   S(=O)(=O)([O-])c1cc2c(NC(=O)C2=O)cc1
InChI:   InChI=1/C8H5NO5S/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11/h1-3H,(H,9,10,11)(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=47.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -2.16231  SlogP: -0.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274471  Sterimol/B1: 2.72967  Sterimol/B2: 2.90159  Sterimol/B3: 3.21051
  Sterimol/B4: 5.72253  Sterimol/L: 11.7774 
 
 Surface and Volume Properties
  Accessible surface: 362.269  Positive charged surface: 127.598  Negative charged surface: 234.67  Volume: 164.75
  Hydrophobic surface: 112.605  Hydrophilic surface: 249.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00528630
CHEMBLOCK-ZINC01691616