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ASINEX-ZINC00143355

 MMsINC code: MMs00082037
Type: Neutral
Formula: C8H6N4S
SMILES:   S(C)c1nc(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.23 g/mol  logS: -2.1934  SlogP: 1.12907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157175  Sterimol/B1: 2.37493  Sterimol/B2: 2.37518  Sterimol/B3: 3.39978
  Sterimol/B4: 6.88287  Sterimol/L: 12.072 
 
 Surface and Volume Properties
  Accessible surface: 379.206  Positive charged surface: 197.917  Negative charged surface: 181.289  Volume: 172.5
  Hydrophobic surface: 119.891  Hydrophilic surface: 259.315
 
 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


MMs00082038
ASINEX-ZINC00143355