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PUBCHEM-ZINC04473005

 MMsINC code: MMs03124077
Type: Neutral
Formula: C7H4N2O2S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -1.86213  SlogP: 1.35298  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85874e-07  Sterimol/B1: 2.18386  Sterimol/B2: 2.18614  Sterimol/B3: 2.68329
  Sterimol/B4: 5.40214  Sterimol/L: 11.4686 
 
 Surface and Volume Properties
  Accessible surface: 343.689  Positive charged surface: 170.763  Negative charged surface: 172.926  Volume: 152
  Hydrophobic surface: 156.172  Hydrophilic surface: 187.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03124078
PUBCHEM-ZINC04473005