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NCID-ZINC05105388

 MMsINC code: MMs02441703
Type: Neutral
Formula: C11H16O2S
SMILES:   S(OC(C)(C)C)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O2S/c1-9-5-7-10(8-6-9)14(12)13-11(2,3)4/h5-8H,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -3.38516  SlogP: 2.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760902  Sterimol/B1: 3.16905  Sterimol/B2: 3.5223  Sterimol/B3: 3.70379
  Sterimol/B4: 4.55622  Sterimol/L: 13.2595 
 
 Surface and Volume Properties
  Accessible surface: 432.895  Positive charged surface: 266.285  Negative charged surface: 166.61  Volume: 211.375
  Hydrophobic surface: 351.285  Hydrophilic surface: 81.61
 
 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.