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PUBCHEM-ZINC05283968

 MMsINC code: MMs03232114
Type: Neutral
Formula: C16H26S
SMILES:   SC(CC(C)(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H26S/c1-15(2,3)11-14(17)12-7-9-13(10-8-12)16(4,5)6/h7-10,14,17H,11H2,1-6H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.45 g/mol  logS: -6.44112  SlogP: 5.4867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09257  Sterimol/B1: 2.7739  Sterimol/B2: 3.5404  Sterimol/B3: 4.56803
  Sterimol/B4: 4.73345  Sterimol/L: 14.5173 
 
 Surface and Volume Properties
  Accessible surface: 507.891  Positive charged surface: 321.476  Negative charged surface: 186.415  Volume: 279.75
  Hydrophobic surface: 373.341  Hydrophilic surface: 134.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.