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ENAMINE-ZINC03177313

 MMsINC code: MMs01296279
Type: Tautomer
Formula: C9H9N3OS2
SMILES:   s1cc(nc1C)\C(=N\O)\c1scc(n1)C
InChI:   InChI=1/C9H9N3OS2/c1-5-3-15-9(10-5)8(12-13)7-4-14-6(2)11-7/h3-4,13H,1-2H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -1.30259  SlogP: 2.44304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144475  Sterimol/B1: 2.33926  Sterimol/B2: 2.51824  Sterimol/B3: 3.91257
  Sterimol/B4: 5.98993  Sterimol/L: 12.8428 
 
 Surface and Volume Properties
  Accessible surface: 437.798  Positive charged surface: 229.756  Negative charged surface: 208.042  Volume: 204.375
  Hydrophobic surface: 340.845  Hydrophilic surface: 96.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01296278
ENAMINE-ZINC03177313