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CHEMBRIDGE-ZINC00124319

 MMsINC code: MMs00589841
Type: Neutral
Formula: C8H9N2S+
SMILES:   s1cc[n+]2c1nc(cc2C)C
InChI:   InChI=1/C8H9N2S/c1-6-5-7(2)10-3-4-11-8(10)9-6/h3-5H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -2.31499  SlogP: 1.49864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304253  Sterimol/B1: 2.5122  Sterimol/B2: 2.51432  Sterimol/B3: 4.43641
  Sterimol/B4: 4.92881  Sterimol/L: 10.5762 
 
 Surface and Volume Properties
  Accessible surface: 343.771  Positive charged surface: 199.424  Negative charged surface: 144.347  Volume: 158.25
  Hydrophobic surface: 314.073  Hydrophilic surface: 29.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.