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APOLLO-ZINC01591776

 MMsINC code: MMs00049546
Type: Neutral
Formula: C5H7NO2S
SMILES:   S(CC(OCC)=O)C#N
InChI:   InChI=1/C5H7NO2S/c1-2-8-5(7)3-9-4-6/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.75113  SlogP: 0.763784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372546  Sterimol/B1: 2.1288  Sterimol/B2: 2.37471  Sterimol/B3: 2.37578
  Sterimol/B4: 3.95436  Sterimol/L: 12.9442 
 
 Surface and Volume Properties
  Accessible surface: 339.921  Positive charged surface: 198.217  Negative charged surface: 141.704  Volume: 132.5
  Hydrophobic surface: 148.742  Hydrophilic surface: 191.179
 
 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.