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CHEMSTAR-ZINC01669722

 MMsINC code: MMs01078989
Type: Neutral
Formula: C10H8O4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(c1)cccc2
InChI:   InChI=1/C10H8O4S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6,11H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=32.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -2.95088  SlogP: 1.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313882  Sterimol/B1: 2.76382  Sterimol/B2: 2.83857  Sterimol/B3: 2.88586
  Sterimol/B4: 6.14685  Sterimol/L: 12.0042 
 
 Surface and Volume Properties
  Accessible surface: 389.605  Positive charged surface: 171.08  Negative charged surface: 207.454  Volume: 182.75
  Hydrophobic surface: 224.189  Hydrophilic surface: 165.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01078990
CHEMSTAR-ZINC01669722