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PUBCHEM-ZINC04822684

 MMsINC code: MMs03175254
Type: Neutral
Formula: C5H8N4S2
SMILES:   s1cc(nc1N)CSC(N)=N
InChI:   InChI=1/C5H8N4S2/c6-4(7)10-1-3-2-11-5(8)9-3/h2H,1H2,(H3,6,7)(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.279 g/mol  logS: -2.23077  SlogP: 1.11837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697098  Sterimol/B1: 1.49287  Sterimol/B2: 3.51084  Sterimol/B3: 3.80147
  Sterimol/B4: 4.53717  Sterimol/L: 12.6026 
 
 Surface and Volume Properties
  Accessible surface: 369.101  Positive charged surface: 216.995  Negative charged surface: 152.106  Volume: 157.5
  Hydrophobic surface: 118.285  Hydrophilic surface: 250.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.