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PUBCHEM-ZINC04823482

 MMsINC code: MMs03175464
Type: Neutral
Formula: C15H24S
SMILES:   S(CCC=1CC2CC(C=1)C2(C)C)CC(C)=C
InChI:   InChI=1/C15H24S/c1-11(2)10-16-6-5-12-7-13-9-14(8-12)15(13,3)4/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=66.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.423 g/mol  logS: -4.50657  SlogP: 4.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668125  Sterimol/B1: 2.73934  Sterimol/B2: 2.9719  Sterimol/B3: 4.03323
  Sterimol/B4: 4.46177  Sterimol/L: 16.1514 
 
 Surface and Volume Properties
  Accessible surface: 512.19  Positive charged surface: 295.96  Negative charged surface: 137.285  Volume: 265.625
  Hydrophobic surface: 401.219  Hydrophilic surface: 110.971
 
 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.