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NCID-ZINC01723869

 MMsINC code: MMs02347995
Type: Neutral
Formula: C6H14OS
SMILES:   S(CCCCO)CC
InChI:   InChI=1/C6H14OS/c1-2-8-6-4-3-5-7/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.49085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.11063  SlogP: 1.512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421397  Sterimol/B1: 2.37511  Sterimol/B2: 2.37574  Sterimol/B3: 2.53794
  Sterimol/B4: 2.98092  Sterimol/L: 13.5465 
 
 Surface and Volume Properties
  Accessible surface: 359.491  Positive charged surface: 273.248  Negative charged surface: 86.2431  Volume: 148.375
  Hydrophobic surface: 250.943  Hydrophilic surface: 108.548
 
 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.