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ASINEX-ZINC04374405

 MMsINC code: MMs00327983
Type: Ionized
Formula: C18H21FN5OS+
SMILES:   s1cccc1Cn1nnnc1C[NH+]1CCC(O)(CC1)c1ccc(F)cc1
InChI:   InChI=1/C18H20FN5OS/c19-15-5-3-14(4-6-15)18(25)7-9-23(10-8-18)13-17-20-21-22-24(17)12-16-2-1-11-26-16/h1-6,11,25H,7-10,12-13H2/p+1

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Potential Energy
Epot(MMFF94)=34.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -2.89564  SlogP: 1.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102124  Sterimol/B1: 2.47485  Sterimol/B2: 3.83458  Sterimol/B3: 4.58041
  Sterimol/B4: 7.05681  Sterimol/L: 16.9015 
 
 Surface and Volume Properties
  Accessible surface: 606.099  Positive charged surface: 331.501  Negative charged surface: 240.596  Volume: 344.25
  Hydrophobic surface: 515.829  Hydrophilic surface: 90.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00327982
ASINEX-ZINC04374405