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PUBCHEM-ZINC05923476

 MMsINC code: MMs03445112
Type: Neutral
Formula: C6H12OS
SMILES:   S1C(COC1CC)C
InChI:   InChI=1/C6H12OS/c1-3-6-7-4-5(2)8-6/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.61082  SlogP: 1.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102073  Sterimol/B1: 2.68832  Sterimol/B2: 3.12937  Sterimol/B3: 3.26846
  Sterimol/B4: 3.93535  Sterimol/L: 10.8836 
 
 Surface and Volume Properties
  Accessible surface: 323.674  Positive charged surface: 230.654  Negative charged surface: 93.0206  Volume: 136.25
  Hydrophobic surface: 235.164  Hydrophilic surface: 88.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.