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ALFAAESAR-ZINC00128854

 MMsINC code: MMs00019731
Type: Neutral
Formula: C7H5NOS
SMILES:   s1c(ccc1C#N)C(=O)C
InChI:   InChI=1/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.189 g/mol  logS: -2.00767  SlogP: 1.82238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183255  Sterimol/B1: 2.19274  Sterimol/B2: 2.51223  Sterimol/B3: 2.93324
  Sterimol/B4: 4.54616  Sterimol/L: 11.3287 
 
 Surface and Volume Properties
  Accessible surface: 324.281  Positive charged surface: 142.545  Negative charged surface: 181.736  Volume: 136.75
  Hydrophobic surface: 199.351  Hydrophilic surface: 124.93
 
 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.