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NCID-ZINC00043459

 MMsINC code: MMs02213223
Type: Neutral
Formula: C8H7N3S2
SMILES:   S1S\C(\N=C1N)=N/c1ccccc1
InChI:   InChI=1/C8H7N3S2/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -4.62625  SlogP: 2.3838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228129  Sterimol/B1: 2.7252  Sterimol/B2: 3.12977  Sterimol/B3: 3.44401
  Sterimol/B4: 4.28845  Sterimol/L: 13.0478 
 
 Surface and Volume Properties
  Accessible surface: 386.94  Positive charged surface: 183.496  Negative charged surface: 203.444  Volume: 178.5
  Hydrophobic surface: 267.392  Hydrophilic surface: 119.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.