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NCID-ZINC05432846

 MMsINC code: MMs02461582
Type: Neutral
Formula: C11H14O2S
SMILES:   S(=O)(CC1OC1(C)C)c1ccccc1
InChI:   InChI=1/C11H14O2S/c1-11(2)10(13-11)8-14(12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.62095  SlogP: 1.9716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095385  Sterimol/B1: 3.35814  Sterimol/B2: 3.48444  Sterimol/B3: 3.61358
  Sterimol/B4: 4.0824  Sterimol/L: 13.7058 
 
 Surface and Volume Properties
  Accessible surface: 428.746  Positive charged surface: 248.811  Negative charged surface: 179.935  Volume: 206.125
  Hydrophobic surface: 360.759  Hydrophilic surface: 67.987
 
 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.