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PUBCHEM-ZINC02001611

 MMsINC code: MMs02843726
Type: Neutral
Formula: C6H6N4S2
SMILES:   s1cc(nc1N)-c1nc(sc1)N
InChI:   InChI=1/C6H6N4S2/c7-5-9-3(1-11-5)4-2-12-6(8)10-4/h1-2H,(H2,7,9)(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.46894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.274 g/mol  logS: -2.13336  SlogP: 1.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.01637e-07  Sterimol/B1: 2.18491  Sterimol/B2: 2.18643  Sterimol/B3: 2.4864
  Sterimol/B4: 5.74266  Sterimol/L: 12.5472 
 
 Surface and Volume Properties
  Accessible surface: 369.402  Positive charged surface: 191.059  Negative charged surface: 178.343  Volume: 162.875
  Hydrophobic surface: 174.564  Hydrophilic surface: 194.838
 
 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.