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ASINEX-ZINC01361203

 MMsINC code: MMs00246432
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1CCc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C22H26N4O2S/c1-16-19(12-14-28-16)21-24-25-22(26(21)13-11-17-7-3-2-4-8-17)29-15-20(27)23-18-9-5-6-10-18/h2-4,7-8,12,14,18H,5-6,9-11,13,15H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -7.05609  SlogP: 4.50649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397873  Sterimol/B1: 2.39693  Sterimol/B2: 2.42009  Sterimol/B3: 5.22108
  Sterimol/B4: 11.1193  Sterimol/L: 18.9517 
 
 Surface and Volume Properties
  Accessible surface: 720.51  Positive charged surface: 433.782  Negative charged surface: 286.728  Volume: 400.625
  Hydrophobic surface: 605.847  Hydrophilic surface: 114.663
 
 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: no related molecules available.