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NCID-ZINC05542684

 MMsINC code: MMs02472743
Type: Neutral
Formula: C8H8N4S2
SMILES:   s1cc(nc1N=Nc1scc(n1)C)C
InChI:   InChI=1/C8H8N4S2/c1-5-3-13-7(9-5)11-12-8-10-6(2)4-14-8/h3-4H,1-2H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.312 g/mol  logS: -2.8472  SlogP: 3.63184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817031  Sterimol/B1: 2.51225  Sterimol/B2: 2.51452  Sterimol/B3: 3.30702
  Sterimol/B4: 4.66585  Sterimol/L: 15.0916 
 
 Surface and Volume Properties
  Accessible surface: 439.994  Positive charged surface: 208.295  Negative charged surface: 231.699  Volume: 193.375
  Hydrophobic surface: 376.958  Hydrophilic surface: 63.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.