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NCID-ZINC04522229

 MMsINC code: MMs02389036
Type: Neutral
Formula: C8H18O2S
SMILES:   SCCOCCOCCCC
InChI:   InChI=1/C8H18O2S/c1-2-3-4-9-5-6-10-7-8-11/h11H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.296 g/mol  logS: -1.90848  SlogP: 1.7495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435379  Sterimol/B1: 2.67935  Sterimol/B2: 2.73995  Sterimol/B3: 3.12751
  Sterimol/B4: 5.58137  Sterimol/L: 15.4204 
 
 Surface and Volume Properties
  Accessible surface: 450.839  Positive charged surface: 354.246  Negative charged surface: 96.5936  Volume: 189.5
  Hydrophobic surface: 364.042  Hydrophilic surface: 86.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.