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PUBCHEM-ZINC04501369

 MMsINC code: MMs03126330
Type: Neutral
Formula: C6H14OS
SMILES:   SCCCCCCO
InChI:   InChI=1/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.18354  SlogP: 1.4689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529514  Sterimol/B1: 2.37491  Sterimol/B2: 2.37577  Sterimol/B3: 2.58542
  Sterimol/B4: 3.05346  Sterimol/L: 13.3509 
 
 Surface and Volume Properties
  Accessible surface: 353.827  Positive charged surface: 261.57  Negative charged surface: 92.2579  Volume: 146.25
  Hydrophobic surface: 244.628  Hydrophilic surface: 109.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.