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IBS-ZINC02453128

 MMsINC code: MMs01868801
Type: Neutral
Formula: C22H19N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1-c1ccc(cc1)C)-c1cccnc1
InChI:   InChI=1/C22H18N6S/c1-15-8-10-17(11-9-15)28-21(16-5-4-12-23-13-16)26-27-22(28)29-14-20-24-18-6-2-3-7-19(18)25-20/h2-13H,14H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.502 g/mol  logS: -7.22086  SlogP: 4.49182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539018  Sterimol/B1: 2.18701  Sterimol/B2: 3.78724  Sterimol/B3: 4.20306
  Sterimol/B4: 9.68922  Sterimol/L: 19.4785 
 
 Surface and Volume Properties
  Accessible surface: 687.933  Positive charged surface: 424.873  Negative charged surface: 263.06  Volume: 380.25
  Hydrophobic surface: 528.489  Hydrophilic surface: 159.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01868802
IBS-ZINC02453128