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PUBCHEM-ZINC02032552

 MMsINC code: MMs02859474
Type: Neutral
Formula: C9H10O4S
SMILES:   S(=O)(=O)(C(C(O)=O)C)c1ccccc1
InChI:   InChI=1/C9H10O4S/c1-7(9(10)11)14(12,13)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=13.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.84862  SlogP: 0.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122289  Sterimol/B1: 2.29081  Sterimol/B2: 2.34451  Sterimol/B3: 4.69305
  Sterimol/B4: 5.09743  Sterimol/L: 12.3684 
 
 Surface and Volume Properties
  Accessible surface: 382.551  Positive charged surface: 187.486  Negative charged surface: 195.065  Volume: 181.5
  Hydrophobic surface: 223.163  Hydrophilic surface: 159.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02859475
PUBCHEM-ZINC02032552