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ASINEX-ZINC00143355

 MMsINC code: MMs00082038
Type: Tautomer
Formula: C8H7N4S+
SMILES:   S(C)c1[nH+]c(N)c(cc1C#N)C#N
InChI:   InChI=1/C8H6N4S/c1-13-8-6(4-10)2-5(3-9)7(11)12-8/h2H,1H3,(H2,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.16901  SlogP: 0.548168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590058  Sterimol/B1: 2.19913  Sterimol/B2: 3.10998  Sterimol/B3: 3.79831
  Sterimol/B4: 5.8138  Sterimol/L: 11.753 
 
 Surface and Volume Properties
  Accessible surface: 381.544  Positive charged surface: 198.747  Negative charged surface: 182.797  Volume: 176.875
  Hydrophobic surface: 116.98  Hydrophilic surface: 264.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00082037
ASINEX-ZINC00143355