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PUBCHEM-ZINC06019645

 MMsINC code: MMs03494917
Type: Neutral
Formula: C5H9NO2S
SMILES:   S(\C=C\C(N)C(O)=O)C
InChI:   InChI=1/C5H9NO2S/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.54219  SlogP: 0.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084309  Sterimol/B1: 2.83233  Sterimol/B2: 3.33924  Sterimol/B3: 3.78678
  Sterimol/B4: 3.83211  Sterimol/L: 11.3165 
 
 Surface and Volume Properties
  Accessible surface: 337.982  Positive charged surface: 190.656  Negative charged surface: 147.326  Volume: 135.75
  Hydrophobic surface: 137.481  Hydrophilic surface: 200.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03494918
PUBCHEM-ZINC06019645