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MAYBRIDGE-ZINC04342959

 MMsINC code: MMs02169294
Type: Neutral
Formula: C6H8N4S
SMILES:   s1cccc1\C=N\N=C(N)N
InChI:   InChI=1/C6H8N4S/c7-6(8)10-9-4-5-2-1-3-11-5/h1-4H,(H4,7,8,10)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.684307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.224 g/mol  logS: -1.72489  SlogP: 0.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.64704e-08  Sterimol/B1: 2.18478  Sterimol/B2: 2.18522  Sterimol/B3: 3.38251
  Sterimol/B4: 3.76292  Sterimol/L: 12.886 
 
 Surface and Volume Properties
  Accessible surface: 364.857  Positive charged surface: 215.182  Negative charged surface: 149.675  Volume: 154
  Hydrophobic surface: 190.1  Hydrophilic surface: 174.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.