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PUBCHEM-ZINC06020914

 MMsINC code: MMs03496086
Type: Neutral
Formula: C5H12O2S
SMILES:   S(CC(O)C)CCO
InChI:   InChI=1/C5H12O2S/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.215 g/mol  logS: -0.50455  SlogP: 0.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526228  Sterimol/B1: 2.36438  Sterimol/B2: 2.72395  Sterimol/B3: 2.75612
  Sterimol/B4: 3.90247  Sterimol/L: 12.3145 
 
 Surface and Volume Properties
  Accessible surface: 341.337  Positive charged surface: 253.443  Negative charged surface: 87.8941  Volume: 137.125
  Hydrophobic surface: 191.606  Hydrophilic surface: 149.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.