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NCID-ZINC01740550

 MMsINC code: MMs02359265
Type: Neutral
Formula: C8H6N2OS
SMILES:   s1c2c(nc1\C=N\O)cccc2
InChI:   InChI=1/C8H6N2OS/c11-9-5-8-10-6-3-1-2-4-7(6)12-8/h1-5,11H/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.215 g/mol  logS: -1.72314  SlogP: 2.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.17057e-08  Sterimol/B1: 2.18332  Sterimol/B2: 2.18668  Sterimol/B3: 3.20546
  Sterimol/B4: 4.69503  Sterimol/L: 12.7222 
 
 Surface and Volume Properties
  Accessible surface: 363.214  Positive charged surface: 189.189  Negative charged surface: 174.024  Volume: 156.75
  Hydrophobic surface: 231.07  Hydrophilic surface: 132.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.