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ENAMINE-ZINC03411537

 MMsINC code: MMs01426151
Type: Neutral
Formula: C12H14O3S
SMILES:   s1cccc1\C=C\C(OCC1OCCC1)=O
InChI:   InChI=1/C12H14O3S/c13-12(6-5-11-4-2-8-16-11)15-9-10-3-1-7-14-10/h2,4-6,8,10H,1,3,7,9H2/b6-5+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.77412  SlogP: 2.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248222  Sterimol/B1: 2.88581  Sterimol/B2: 3.17839  Sterimol/B3: 3.57594
  Sterimol/B4: 3.84582  Sterimol/L: 16.6705 
 
 Surface and Volume Properties
  Accessible surface: 477.639  Positive charged surface: 283.11  Negative charged surface: 194.529  Volume: 224.125
  Hydrophobic surface: 422.087  Hydrophilic surface: 55.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.