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NCID-ZINC01623376

 MMsINC code: MMs02270714
Type: Neutral
Formula: C5H9NO2S
SMILES:   S(\C=C\C(O)=O)CCN
InChI:   InChI=1/C5H9NO2S/c6-2-4-9-3-1-5(7)8/h1,3H,2,4,6H2,(H,7,8)/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.52082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.54219  SlogP: 0.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200395  Sterimol/B1: 2.42713  Sterimol/B2: 2.46491  Sterimol/B3: 2.76049
  Sterimol/B4: 3.67876  Sterimol/L: 13.0093 
 
 Surface and Volume Properties
  Accessible surface: 348.196  Positive charged surface: 214.497  Negative charged surface: 133.699  Volume: 134.75
  Hydrophobic surface: 140.538  Hydrophilic surface: 207.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.