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APOLLO-ZINC02577820

 MMsINC code: MMs00055301
Type: Neutral
Formula: C5H7NO2S
SMILES:   S(CC#N)CC(OC)=O
InChI:   InChI=1/C5H7NO2S/c1-8-5(7)4-9-3-2-6/h3-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.36796  SlogP: 0.416184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342051  Sterimol/B1: 2.37529  Sterimol/B2: 2.37535  Sterimol/B3: 2.755
  Sterimol/B4: 3.15957  Sterimol/L: 12.8785 
 
 Surface and Volume Properties
  Accessible surface: 335.457  Positive charged surface: 221.823  Negative charged surface: 113.633  Volume: 131.875
  Hydrophobic surface: 166.775  Hydrophilic surface: 168.682
 
 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.