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PUBCHEM-ZINC03652337

 MMsINC code: MMs03034444
Type: Neutral
Formula: C5H12O2S
SMILES:   S(CCC(O)CO)C
InChI:   InChI=1/C5H12O2S/c1-8-3-2-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.215 g/mol  logS: -0.37911  SlogP: 0.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730562  Sterimol/B1: 2.88389  Sterimol/B2: 2.95717  Sterimol/B3: 2.97362
  Sterimol/B4: 3.46913  Sterimol/L: 12.2733 
 
 Surface and Volume Properties
  Accessible surface: 334.961  Positive charged surface: 230.311  Negative charged surface: 104.65  Volume: 134.5
  Hydrophobic surface: 201.607  Hydrophilic surface: 133.354
 
 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.