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ASINEX-ZINC00085210

 MMsINC code: MMs00072183
Type: Neutral
Formula: C8H8N4S
SMILES:   S(Cc1ncccc1)c1[nH]ncn1
InChI:   InChI=1/C8H8N4S/c1-2-4-9-7(3-1)5-13-8-10-6-11-12-8/h1-4,6H,5H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -2.2692  SlogP: 1.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693511  Sterimol/B1: 2.48486  Sterimol/B2: 3.34924  Sterimol/B3: 3.38812
  Sterimol/B4: 4.82579  Sterimol/L: 13.4071 
 
 Surface and Volume Properties
  Accessible surface: 390.672  Positive charged surface: 254.797  Negative charged surface: 135.876  Volume: 174.875
  Hydrophobic surface: 217.723  Hydrophilic surface: 172.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.