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PUBCHEM-ZINC05888713

 MMsINC code: MMs03430523
Type: Neutral
Formula: C5H12OS2
SMILES:   S(CC(S)C)CCO
InChI:   InChI=1/C5H12OS2/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.282 g/mol  logS: -1.69555  SlogP: 1.0302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526384  Sterimol/B1: 2.41207  Sterimol/B2: 2.79356  Sterimol/B3: 2.88874
  Sterimol/B4: 4.62556  Sterimol/L: 12.3165 
 
 Surface and Volume Properties
  Accessible surface: 353.507  Positive charged surface: 243.319  Negative charged surface: 110.188  Volume: 148.25
  Hydrophobic surface: 210.103  Hydrophilic surface: 143.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.