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APOLLO-ZINC00164322

 MMsINC code: MMs00047526
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S(C#N)c1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C8H6N2O2S/c9-4-13-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -2.52989  SlogP: 1.54018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000423513  Sterimol/B1: 2.16582  Sterimol/B2: 2.20418  Sterimol/B3: 3.63417
  Sterimol/B4: 4.70172  Sterimol/L: 11.9787 
 
 Surface and Volume Properties
  Accessible surface: 362.427  Positive charged surface: 178.555  Negative charged surface: 183.871  Volume: 165.375
  Hydrophobic surface: 147.917  Hydrophilic surface: 214.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00047527
APOLLO-ZINC00164322