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PUBCHEM-ZINC03611113

 MMsINC code: MMs03022000
Type: Neutral
Formula: C5H12O2S
SMILES:   S(=O)(C(CO)(C)C)C
InChI:   InChI=1/C5H12O2S/c1-5(2,4-6)8(3)7/h6H,4H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.215 g/mol  logS: -0.30307  SlogP: 0.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299295  Sterimol/B1: 1.969  Sterimol/B2: 3.11926  Sterimol/B3: 3.54856
  Sterimol/B4: 5.37156  Sterimol/L: 9.79882 
 
 Surface and Volume Properties
  Accessible surface: 306.408  Positive charged surface: 207.831  Negative charged surface: 98.577  Volume: 131.75
  Hydrophobic surface: 198.232  Hydrophilic surface: 108.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.