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NCID-ZINC01696009

 MMsINC code: MMs02326831
Type: Neutral
Formula: C11H16O4S
SMILES:   S(=O)(=O)(C(CO)(CO)c1ccccc1)CC
InChI:   InChI=1/C11H16O4S/c1-2-16(14,15)11(8-12,9-13)10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=73.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.39174  SlogP: 0.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229504  Sterimol/B1: 3.40122  Sterimol/B2: 4.5494  Sterimol/B3: 4.55897
  Sterimol/B4: 4.71881  Sterimol/L: 12.834 
 
 Surface and Volume Properties
  Accessible surface: 426.849  Positive charged surface: 274.021  Negative charged surface: 152.828  Volume: 222.875
  Hydrophobic surface: 283.93  Hydrophilic surface: 142.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02326832
NCID-ZINC01696009