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ASINEX-ZINC04130212

 MMsINC code: MMs00307417
Type: Ionized
Formula: C16H23N4OS+
SMILES:   S(CC[NH+]1CCCCC1)c1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H22N4OS/c1-19-15(13-5-7-14(21)8-6-13)17-18-16(19)22-12-11-20-9-3-2-4-10-20/h5-8,21H,2-4,9-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -4.45189  SlogP: 1.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283972  Sterimol/B1: 2.24192  Sterimol/B2: 2.30355  Sterimol/B3: 4.5032
  Sterimol/B4: 5.99715  Sterimol/L: 19.5639 
 
 Surface and Volume Properties
  Accessible surface: 594.714  Positive charged surface: 423.339  Negative charged surface: 171.375  Volume: 317
  Hydrophobic surface: 451.069  Hydrophilic surface: 143.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00307416
ASINEX-ZINC04130212