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ALFAAESAR-ZINC01769523

 MMsINC code: MMs00022175
Type: Neutral
Formula: C6H14S
SMILES:   S(C(C)(C)C)CC
InChI:   InChI=1/C6H14S/c1-5-7-6(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.244 g/mol  logS: -1.89126  SlogP: 2.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225332  Sterimol/B1: 2.84915  Sterimol/B2: 3.33314  Sterimol/B3: 3.62291
  Sterimol/B4: 3.62535  Sterimol/L: 10.0507 
 
 Surface and Volume Properties
  Accessible surface: 314.604  Positive charged surface: 213.771  Negative charged surface: 100.832  Volume: 140.75
  Hydrophobic surface: 213.771  Hydrophilic surface: 100.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.