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ASINEX-ZINC02219196

 MMsINC code: MMs00265620
Type: Ionized
Formula: C18H23FN5OS+
SMILES:   S(CC[NH+]1CCOCC1)c1nc2n(c3c(cc(F)cc3)c2nn1)CCC
InChI:   InChI=1/C18H22FN5OS/c1-2-5-24-15-4-3-13(19)12-14(15)16-17(24)20-18(22-21-16)26-11-8-23-6-9-25-10-7-23/h3-4,12H,2,5-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.65653  SlogP: 1.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234203  Sterimol/B1: 2.09149  Sterimol/B2: 3.04809  Sterimol/B3: 3.49318
  Sterimol/B4: 9.92951  Sterimol/L: 18.6418 
 
 Surface and Volume Properties
  Accessible surface: 648.069  Positive charged surface: 440.276  Negative charged surface: 202.855  Volume: 350.125
  Hydrophobic surface: 493.539  Hydrophilic surface: 154.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00265619
ASINEX-ZINC02219196