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APOLLO-ZINC02571074

 MMsINC code: MMs00054682
Type: Neutral
Formula: C6H7N3S2
SMILES:   s1cc(cc1)\C=N\NC(=S)N
InChI:   InChI=1/C6H7N3S2/c7-6(10)9-8-3-5-1-2-11-4-5/h1-4H,(H3,7,9,10)/b8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.275 g/mol  logS: -2.22471  SlogP: 0.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.14949e-08  Sterimol/B1: 2.33189  Sterimol/B2: 2.33411  Sterimol/B3: 2.81622
  Sterimol/B4: 4.68428  Sterimol/L: 13.3866 
 
 Surface and Volume Properties
  Accessible surface: 372.782  Positive charged surface: 157.652  Negative charged surface: 215.13  Volume: 162.875
  Hydrophobic surface: 190.713  Hydrophilic surface: 182.069
 
 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.