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NCID-ZINC05732405

 MMsINC code: MMs02491476
Type: Neutral
Formula: C11H14OS
SMILES:   S1CCCC(OC)c2c1cccc2
InChI:   InChI=1/C11H14OS/c1-12-10-6-4-8-13-11-7-3-2-5-9(10)11/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -3.07486  SlogP: 3.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189514  Sterimol/B1: 2.48471  Sterimol/B2: 3.08042  Sterimol/B3: 3.89102
  Sterimol/B4: 7.4667  Sterimol/L: 10.2595 
 
 Surface and Volume Properties
  Accessible surface: 386.572  Positive charged surface: 272.207  Negative charged surface: 114.365  Volume: 195.875
  Hydrophobic surface: 346.825  Hydrophilic surface: 39.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.