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ALFAAESAR-ZINC00159898

 MMsINC code: MMs00020411
Type: Neutral
Formula: C6H7NOS
SMILES:   s1ccc(N)c1C(=O)C
InChI:   InChI=1/C6H7NOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.2247  SlogP: 1.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022766  Sterimol/B1: 2.37473  Sterimol/B2: 2.37538  Sterimol/B3: 3.72693
  Sterimol/B4: 4.16499  Sterimol/L: 9.66605 
 
 Surface and Volume Properties
  Accessible surface: 301.779  Positive charged surface: 159.244  Negative charged surface: 142.535  Volume: 129.125
  Hydrophobic surface: 215.59  Hydrophilic surface: 86.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.