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ASINEX-ZINC00101215

 MMsINC code: MMs00074943
Type: Ionized
Formula: C8H4NO2S-
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)/p-1/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -2.31418  SlogP: 0.404984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463586  Sterimol/B1: 2.29559  Sterimol/B2: 3.3152  Sterimol/B3: 3.54502
  Sterimol/B4: 4.536  Sterimol/L: 11.6936 
 
 Surface and Volume Properties
  Accessible surface: 349.292  Positive charged surface: 107.068  Negative charged surface: 242.224  Volume: 153.375
  Hydrophobic surface: 193.925  Hydrophilic surface: 155.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00074942
ASINEX-ZINC00101215