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NCID-ZINC01595407

 MMsINC code: MMs02249723
Type: Neutral
Formula: C6H6N4S
SMILES:   S=C1NCc2c(ncnc2)N1
InChI:   InChI=1/C6H6N4S/c11-6-8-2-4-1-7-3-9-5(4)10-6/h1,3H,2H2,(H2,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -1.98135  SlogP: 0.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224963  Sterimol/B1: 2.3649  Sterimol/B2: 2.3672  Sterimol/B3: 2.56429
  Sterimol/B4: 5.31538  Sterimol/L: 10.864 
 
 Surface and Volume Properties
  Accessible surface: 321.32  Positive charged surface: 207.68  Negative charged surface: 113.64  Volume: 142.875
  Hydrophobic surface: 108.487  Hydrophilic surface: 212.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.