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NCID-ZINC01663812

 MMsINC code: MMs02300135
Type: Neutral
Formula: C10H14O2S
SMILES:   s1cccc1C1(OC(CCO1)C)C
InChI:   InChI=1/C10H14O2S/c1-8-5-6-11-10(2,12-8)9-4-3-7-13-9/h3-4,7-8H,5-6H2,1-2H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -2.51138  SlogP: 3.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187992  Sterimol/B1: 2.56249  Sterimol/B2: 3.46123  Sterimol/B3: 3.86511
  Sterimol/B4: 5.41905  Sterimol/L: 11.7383 
 
 Surface and Volume Properties
  Accessible surface: 390.47  Positive charged surface: 244.665  Negative charged surface: 145.805  Volume: 192.5
  Hydrophobic surface: 348.099  Hydrophilic surface: 42.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.