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ASINEX-ZINC00101215

 MMsINC code: MMs00074942
Type: Neutral
Formula: C8H5NO2S
SMILES:   s1cccc1\C=C(\C#N)/C(O)=O
InChI:   InChI=1/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.199 g/mol  logS: -2.05373  SlogP: 1.73968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696077  Sterimol/B1: 2.40976  Sterimol/B2: 3.64071  Sterimol/B3: 3.65579
  Sterimol/B4: 4.06581  Sterimol/L: 11.272 
 
 Surface and Volume Properties
  Accessible surface: 351.082  Positive charged surface: 162.637  Negative charged surface: 188.445  Volume: 155.375
  Hydrophobic surface: 194.724  Hydrophilic surface: 156.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00074943
ASINEX-ZINC00101215