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PUBCHEM-ZINC05955836

 MMsINC code: MMs03459353
Type: Neutral
Formula: C9H12O4S2
SMILES:   S(=O)(CC)c1ccc(OS(=O)(=O)C)cc1
InChI:   InChI=1/C9H12O4S2/c1-3-14(10)9-6-4-8(5-7-9)13-15(2,11)12/h4-7H,3H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.323 g/mol  logS: -2.27573  SlogP: 1.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497735  Sterimol/B1: 2.901  Sterimol/B2: 3.12969  Sterimol/B3: 3.53542
  Sterimol/B4: 4.39061  Sterimol/L: 14.077 
 
 Surface and Volume Properties
  Accessible surface: 425.177  Positive charged surface: 235.346  Negative charged surface: 189.831  Volume: 205.125
  Hydrophobic surface: 275.042  Hydrophilic surface: 150.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.