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NCID-ZINC01672999

 MMsINC code: MMs02308999
Type: Neutral
Formula: C4H5NO2S
SMILES:   S(CC(OC)=O)C#N
InChI:   InChI=1/C4H5NO2S/c1-7-4(6)2-8-3-5/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.155 g/mol  logS: -1.42392  SlogP: 0.373684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376431  Sterimol/B1: 2.33328  Sterimol/B2: 2.37482  Sterimol/B3: 2.37529
  Sterimol/B4: 3.41081  Sterimol/L: 11.6569 
 
 Surface and Volume Properties
  Accessible surface: 304.799  Positive charged surface: 182.867  Negative charged surface: 121.932  Volume: 115.375
  Hydrophobic surface: 133.428  Hydrophilic surface: 171.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.