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ASINEX-ZINC00123557

 MMsINC code: MMs00078811
Type: Neutral
Formula: C15H17N4S+
SMILES:   S(Cc1[nH+]c2c(n1C)cccc2)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H16N4S/c1-10-8-11(2)17-15(16-10)20-9-14-18-12-6-4-5-7-13(12)19(14)3/h4-8H,9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -4.4267  SlogP: 3.31714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811654  Sterimol/B1: 2.18567  Sterimol/B2: 2.40032  Sterimol/B3: 5.31067
  Sterimol/B4: 6.37695  Sterimol/L: 16.4518 
 
 Surface and Volume Properties
  Accessible surface: 549.971  Positive charged surface: 367.781  Negative charged surface: 182.19  Volume: 280.5
  Hydrophobic surface: 425.949  Hydrophilic surface: 124.022
 
 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


MMs00078812
ASINEX-ZINC00123557