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ACROSORGANICS-ZINC00164484

 MMsINC code: MMs00006167
Type: Neutral
Formula: C5H5NOS
SMILES:   s1ccnc1C(=O)C
InChI:   InChI=1/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.167 g/mol  logS: -0.3986  SlogP: 1.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244959  Sterimol/B1: 2.19111  Sterimol/B2: 2.51229  Sterimol/B3: 3.18256
  Sterimol/B4: 3.97521  Sterimol/L: 9.44791 
 
 Surface and Volume Properties
  Accessible surface: 283.169  Positive charged surface: 148.219  Negative charged surface: 134.95  Volume: 113.25
  Hydrophobic surface: 212.779  Hydrophilic surface: 70.39
 
 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.