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NCID-ZINC01679643

 MMsINC code: MMs02314231
Type: Neutral
Formula: C12H14O3S
SMILES:   S(CCC(=O)C)c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C12H14O3S/c1-9(13)7-8-16-12-5-3-11(4-6-12)15-10(2)14/h3-6H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=43.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.98043  SlogP: 2.6831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200923  Sterimol/B1: 2.79822  Sterimol/B2: 2.92612  Sterimol/B3: 3.03407
  Sterimol/B4: 5.03564  Sterimol/L: 16.6154 
 
 Surface and Volume Properties
  Accessible surface: 483.258  Positive charged surface: 274.96  Negative charged surface: 208.298  Volume: 228.25
  Hydrophobic surface: 366.631  Hydrophilic surface: 116.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.