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MAYBRIDGE-ZINC04365213

 MMsINC code: MMs02171453
Type: Tautomer
Formula: C9H5N3S2
SMILES:   s1c2c(ncnc2S)c2cccnc12
InChI:   InChI=1/C9H5N3S2/c13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-4H,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -4.43925  SlogP: 2.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988331  Sterimol/B1: 2.21197  Sterimol/B2: 2.64389  Sterimol/B3: 3.77376
  Sterimol/B4: 4.79268  Sterimol/L: 11.9102 
 
 Surface and Volume Properties
  Accessible surface: 381.828  Positive charged surface: 204.635  Negative charged surface: 171.37  Volume: 180.875
  Hydrophobic surface: 228.372  Hydrophilic surface: 153.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02171452
MAYBRIDGE-ZINC04365213