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ASINEX-ZINC05001490

 MMsINC code: MMs00430720
Type: Ionized
Formula: C18H25FN5OS+
SMILES:   S(C)c1nnc(n1C)C1CCC[NH+](C1)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C18H24FN5OS/c1-23-17(21-22-18(23)26-2)14-4-3-9-24(11-14)12-16(25)20-10-13-5-7-15(19)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,20,25)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -3.90327  SlogP: 1.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438972  Sterimol/B1: 2.42045  Sterimol/B2: 4.2955  Sterimol/B3: 5.00981
  Sterimol/B4: 5.90401  Sterimol/L: 21.209 
 
 Surface and Volume Properties
  Accessible surface: 668.381  Positive charged surface: 437.548  Negative charged surface: 230.833  Volume: 361.625
  Hydrophobic surface: 527.146  Hydrophilic surface: 141.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00430719
ASINEX-ZINC05001490