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MAYBRIDGE-ZINC02548454

 MMsINC code: MMs02159638
Type: Neutral
Formula: C7H4N2O2S
SMILES:   s1nc2c(n1)cccc2C(O)=O
InChI:   InChI=1/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -1.86403  SlogP: 1.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.50125e-07  Sterimol/B1: 2.18347  Sterimol/B2: 2.18653  Sterimol/B3: 2.5515
  Sterimol/B4: 6.76906  Sterimol/L: 9.92997 
 
 Surface and Volume Properties
  Accessible surface: 323.515  Positive charged surface: 192.921  Negative charged surface: 130.594  Volume: 144.25
  Hydrophobic surface: 118.371  Hydrophilic surface: 205.144
 
 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


MMs02159639
MAYBRIDGE-ZINC02548454