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ACROSORGANICS-ZINC02013572

 MMsINC code: MMs00012318
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=24.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.06934  SlogP: 0.98444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594951  Sterimol/B1: 2.50235  Sterimol/B2: 3.33584  Sterimol/B3: 3.93329
  Sterimol/B4: 5.1097  Sterimol/L: 10.1465 
 
 Surface and Volume Properties
  Accessible surface: 355.888  Positive charged surface: 178.844  Negative charged surface: 177.044  Volume: 161.5
  Hydrophobic surface: 247.985  Hydrophilic surface: 107.903
 
 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


MMs00012319
ACROSORGANICS-ZINC02013572