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PUBCHEM-ZINC04473005

 MMsINC code: MMs03124078
Type: Ionized
Formula: C7H3N2O2S-
SMILES:   S(C#N)c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C7H4N2O2S/c8-4-12-6-2-1-5(3-9-6)7(10)11/h1-3H,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -2.12258  SlogP: 0.018284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334558  Sterimol/B1: 2.76087  Sterimol/B2: 2.9006  Sterimol/B3: 2.93844
  Sterimol/B4: 4.82479  Sterimol/L: 11.4552 
 
 Surface and Volume Properties
  Accessible surface: 340.23  Positive charged surface: 133.676  Negative charged surface: 206.554  Volume: 148.125
  Hydrophobic surface: 156.317  Hydrophilic surface: 183.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03124077
PUBCHEM-ZINC04473005