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ALFAAESAR-ZINC05225693

 MMsINC code: MMs00025494
Type: Neutral
Formula: C5H5NO2S
SMILES:   s1ccnc1C(OC)=O
InChI:   InChI=1/C5H5NO2S/c1-8-5(7)4-6-2-3-9-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.166 g/mol  logS: -0.46806  SlogP: 0.9297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158378  Sterimol/B1: 2.37399  Sterimol/B2: 2.376  Sterimol/B3: 3.41019
  Sterimol/B4: 3.55758  Sterimol/L: 10.5313 
 
 Surface and Volume Properties
  Accessible surface: 308.242  Positive charged surface: 190.723  Negative charged surface: 117.519  Volume: 121.375
  Hydrophobic surface: 235.883  Hydrophilic surface: 72.359
 
 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.