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PUBCHEM-ZINC04823493

 MMsINC code: MMs03175466
Type: Neutral
Formula: C14H22S
SMILES:   S(CCC=1C2CC(CC=1)C2(C)C)CC=C
InChI:   InChI=1/C14H22S/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h4-5,12-13H,1,6-10H2,2-3H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -4.48962  SlogP: 4.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092236  Sterimol/B1: 2.23199  Sterimol/B2: 3.74308  Sterimol/B3: 3.77788
  Sterimol/B4: 5.73582  Sterimol/L: 15.7344 
 
 Surface and Volume Properties
  Accessible surface: 484.977  Positive charged surface: 277.007  Negative charged surface: 138.292  Volume: 248.25
  Hydrophobic surface: 354.685  Hydrophilic surface: 130.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.