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PUBCHEM-ZINC03765508

 MMsINC code: MMs03074609
Type: Neutral
Formula: C8H12N4S2
SMILES:   s1cc(nc1NNC(=S)NCC=C)C
InChI:   InChI=1/C8H12N4S2/c1-3-4-9-7(13)11-12-8-10-6(2)5-14-8/h3,5H,1,4H2,2H3,(H,10,12)(H2,9,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.344 g/mol  logS: -2.44154  SlogP: 1.42852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193758  Sterimol/B1: 2.61158  Sterimol/B2: 2.65258  Sterimol/B3: 2.77756
  Sterimol/B4: 6.83097  Sterimol/L: 14.4815 
 
 Surface and Volume Properties
  Accessible surface: 463.152  Positive charged surface: 235.414  Negative charged surface: 227.737  Volume: 209.5
  Hydrophobic surface: 260.266  Hydrophilic surface: 202.886
 
 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.