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PUBCHEM-ZINC06208028

 MMsINC code: MMs03615870
Type: Neutral
Formula: C16H16O2S
SMILES:   S(CC(OCc1ccccc1)=O)c1ccccc1C
InChI:   InChI=1/C16H16O2S/c1-13-7-5-6-10-15(13)19-12-16(17)18-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=63.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -4.74282  SlogP: 4.09692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393447  Sterimol/B1: 2.02059  Sterimol/B2: 3.61609  Sterimol/B3: 3.61928
  Sterimol/B4: 6.73338  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 536.313  Positive charged surface: 299.569  Negative charged surface: 236.743  Volume: 269.25
  Hydrophobic surface: 469.158  Hydrophilic surface: 67.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.