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ASINEX-ZINC04092803

 MMsINC code: MMs00302686
Type: Neutral
Formula: C15H15N4S+
SMILES:   s1cncc1-c1[nH+]c2c(n1CCCCC#N)cccc2
InChI:   InChI=1/C15H14N4S/c16-8-4-1-5-9-19-13-7-3-2-6-12(13)18-15(19)14-10-17-11-20-14/h2-3,6-7,10-11H,1,4-5,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.379 g/mol  logS: -3.86112  SlogP: 3.53918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971957  Sterimol/B1: 3.21396  Sterimol/B2: 3.26585  Sterimol/B3: 3.95684
  Sterimol/B4: 9.47327  Sterimol/L: 14.5414 
 
 Surface and Volume Properties
  Accessible surface: 522.637  Positive charged surface: 337.419  Negative charged surface: 185.218  Volume: 274
  Hydrophobic surface: 347.701  Hydrophilic surface: 174.936
 
 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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Ions/Tautomers related molecules


MMs00302687
ASINEX-ZINC04092803