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NCID-ZINC01590038

 MMsINC code: MMs02245101
Type: Neutral
Formula: C6H4N4S
SMILES:   S=C1N=CNc2ncncc12
InChI:   InChI=1/C6H4N4S/c11-6-4-1-7-2-8-5(4)9-3-10-6/h1-3H,(H,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.192 g/mol  logS: -2.55513  SlogP: 0.6059  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.12095e-07  Sterimol/B1: 2.33274  Sterimol/B2: 2.33326  Sterimol/B3: 4.28606
  Sterimol/B4: 4.78241  Sterimol/L: 9.46619 
 
 Surface and Volume Properties
  Accessible surface: 309.253  Positive charged surface: 192.819  Negative charged surface: 116.435  Volume: 137.75
  Hydrophobic surface: 85.0877  Hydrophilic surface: 224.1653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.