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PUBCHEM-ZINC05502254

 MMsINC code: MMs03289376
Type: Neutral
Formula: C7H8N4S
SMILES:   S(CC)c1ncnc2c1[nH]nc2
InChI:   InChI=1/C7H8N4S/c1-2-12-7-6-5(3-10-11-6)8-4-9-7/h3-4H,2H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -2.19913  SlogP: 1.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198061  Sterimol/B1: 2.37468  Sterimol/B2: 2.3758  Sterimol/B3: 3.46327
  Sterimol/B4: 5.15118  Sterimol/L: 12.4201 
 
 Surface and Volume Properties
  Accessible surface: 365.875  Positive charged surface: 255.78  Negative charged surface: 110.095  Volume: 161
  Hydrophobic surface: 182.537  Hydrophilic surface: 183.338
 
 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: no related molecules available.