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KEYORGANICS-ZINC01387009

 MMsINC code: MMs02096916
Type: Neutral
Formula: C6H7NOS
SMILES:   s1cc(nc1C)C(=O)C
InChI:   InChI=1/C6H7NOS/c1-4(8)6-3-9-5(2)7-6/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -0.71199  SlogP: 1.65412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382832  Sterimol/B1: 2.37633  Sterimol/B2: 2.51201  Sterimol/B3: 2.5344
  Sterimol/B4: 5.02597  Sterimol/L: 9.69447 
 
 Surface and Volume Properties
  Accessible surface: 316.695  Positive charged surface: 163.857  Negative charged surface: 152.837  Volume: 129.625
  Hydrophobic surface: 269.297  Hydrophilic surface: 47.398
 
 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.