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NCID-ZINC01661159

 MMsINC code: MMs02298309
Type: Neutral
Formula: C5H7NO2S
SMILES:   S(CCOC(=O)C)C#N
InChI:   InChI=1/C5H7NO2S/c1-5(7)8-2-3-9-4-6/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.95734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.43128  SlogP: 0.763784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386634  Sterimol/B1: 2.37486  Sterimol/B2: 2.37558  Sterimol/B3: 2.40784
  Sterimol/B4: 3.8169  Sterimol/L: 12.8214 
 
 Surface and Volume Properties
  Accessible surface: 339.958  Positive charged surface: 189.017  Negative charged surface: 150.942  Volume: 131.875
  Hydrophobic surface: 166.768  Hydrophilic surface: 173.19
 
 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.