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MAYBRIDGE-ZINC01025355

MMsINC code: MMs02148295

Type: Neutral
Formula: C7H5NO2S
SMILES:   s1ccc(C#N)c1C(OC)=O
InChI:   InChI=1/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -1.92421  SlogP: 1.40638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015072  Sterimol/B1: 2.37407  Sterimol/B2: 2.37592  Sterimol/B3: 3.77178
  Sterimol/B4: 5.43469  Sterimol/L: 10.6414 
 
 Surface and Volume Properties
  Accessible surface: 340.267  Positive charged surface: 180.652  Negative charged surface: 159.616  Volume: 145.375
  Hydrophobic surface: 232.662  Hydrophilic surface: 107.605
 
 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.