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ALFAAESAR-ZINC00157006

 MMsINC code: MMs00020255
Type: Neutral
Formula: C5H5NOS
SMILES:   s1cc(cc1)\C=N\O
InChI:   InChI=1/C5H5NOS/c7-6-3-5-1-2-8-4-5/h1-4,7H/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.167 g/mol  logS: -0.85996  SlogP: 1.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47782e-07  Sterimol/B1: 2.18358  Sterimol/B2: 2.18641  Sterimol/B3: 2.56461
  Sterimol/B4: 4.62533  Sterimol/L: 10.5073 
 
 Surface and Volume Properties
  Accessible surface: 294.692  Positive charged surface: 132.849  Negative charged surface: 161.843  Volume: 114
  Hydrophobic surface: 197.154  Hydrophilic surface: 97.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.