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PUBCHEM-ZINC06295459

 MMsINC code: MMs03664207
Type: Neutral
Formula: C4H9NO2S
SMILES:   S(CC(=O)N)CCO
InChI:   InChI=1/C4H9NO2S/c5-4(7)3-8-2-1-6/h6H,1-3H2,(H2,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.187 g/mol  logS: -0.65844  SlogP: -0.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344467  Sterimol/B1: 2.375  Sterimol/B2: 2.37545  Sterimol/B3: 2.88536
  Sterimol/B4: 3.1031  Sterimol/L: 12.0031 
 
 Surface and Volume Properties
  Accessible surface: 318.628  Positive charged surface: 227.295  Negative charged surface: 91.3335  Volume: 123
  Hydrophobic surface: 125.208  Hydrophilic surface: 193.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.