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PUBCHEM-ZINC04633704

 MMsINC code: MMs03143742
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0045 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: 0.299254  Sterimol/B1: 2.09148  Sterimol/B2: 3.34097  Sterimol/B3: 3.99903
  Sterimol/B4: 4.57675  Sterimol/L: 9.79881 
 
 Surface and Volume Properties
  Accessible surface: 305.443  Positive charged surface: 207.557  Negative charged surface: 97.8858  Volume: 131.625
  Hydrophobic surface: 198.497  Hydrophilic surface: 106.946
 
 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.