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PUBCHEM-ZINC05159724

 MMsINC code: MMs03215506
Type: Neutral
Formula: C10H12O4S
SMILES:   S(O)(=O)(=O)C(CC(=O)C)c1ccccc1
InChI:   InChI=1/C10H12O4S/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.59962  SlogP: 1.1244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188889  Sterimol/B1: 2.54033  Sterimol/B2: 3.07232  Sterimol/B3: 4.27158
  Sterimol/B4: 5.67846  Sterimol/L: 12.4677 
 
 Surface and Volume Properties
  Accessible surface: 403.974  Positive charged surface: 220.365  Negative charged surface: 183.608  Volume: 196.625
  Hydrophobic surface: 284.231  Hydrophilic surface: 119.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03215507
PUBCHEM-ZINC05159724