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PUBCHEM-ZINC05974330

MMsINC code: MMs03469986

Type: Neutral
Formula: C7H6N2O3S
SMILES:   S(O)(=O)(=O)c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C7H6N2O3S/c10-13(11,12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=24.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -1.71767  SlogP: 0.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393164  Sterimol/B1: 2.59882  Sterimol/B2: 2.76014  Sterimol/B3: 2.99417
  Sterimol/B4: 5.55155  Sterimol/L: 10.9502 
 
 Surface and Volume Properties
  Accessible surface: 347.731  Positive charged surface: 168.701  Negative charged surface: 173.219  Volume: 152
  Hydrophobic surface: 166.984  Hydrophilic surface: 180.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03469987
PUBCHEM-ZINC05974330