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ALFAAESAR-ZINC04798293

 MMsINC code: MMs00025007
Type: Neutral
Formula: C12H8O4S
SMILES:   S(O)(=O)(=O)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=32.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.258 g/mol  logS: -4.72696  SlogP: 2.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184254  Sterimol/B1: 2.42929  Sterimol/B2: 2.66931  Sterimol/B3: 2.93977
  Sterimol/B4: 6.20977  Sterimol/L: 13.4304 
 
 Surface and Volume Properties
  Accessible surface: 422.1  Positive charged surface: 184.019  Negative charged surface: 227.224  Volume: 204.75
  Hydrophobic surface: 289.343  Hydrophilic surface: 132.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00025008
ALFAAESAR-ZINC04798293