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PUBCHEM-ZINC06020809

 MMsINC code: MMs03495988
Type: Neutral
Formula: C6H14O2S
SMILES:   S(C(CO)C)C(CO)C
InChI:   InChI=1/C6H14O2S/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.242 g/mol  logS: -0.83176  SlogP: 0.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14585  Sterimol/B1: 2.16346  Sterimol/B2: 2.31537  Sterimol/B3: 4.10874
  Sterimol/B4: 4.64431  Sterimol/L: 11.9389 
 
 Surface and Volume Properties
  Accessible surface: 349.577  Positive charged surface: 255.254  Negative charged surface: 94.3235  Volume: 152.25
  Hydrophobic surface: 189.587  Hydrophilic surface: 159.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.