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ENAMINE-ZINC06552683

 MMsINC code: MMs01672488
Type: Neutral
Formula: C23H23FN4OS
SMILES:   s1c(CC(=O)NC(C(C)C)c2[nH]c3c(n2)cccc3)c(nc1C)-c1ccc(F)cc1
InChI:   InChI=1/C23H23FN4OS/c1-13(2)21(23-26-17-6-4-5-7-18(17)27-23)28-20(29)12-19-22(25-14(3)30-19)15-8-10-16(24)11-9-15/h4-11,13,21H,12H2,1-3H3,(H,26,27)(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.04765  SlogP: 5.28539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104435  Sterimol/B1: 2.37347  Sterimol/B2: 4.19996  Sterimol/B3: 4.32263
  Sterimol/B4: 10.0379  Sterimol/L: 17.7915 
 
 Surface and Volume Properties
  Accessible surface: 685.795  Positive charged surface: 393.672  Negative charged surface: 292.123  Volume: 394.125
  Hydrophobic surface: 587.209  Hydrophilic surface: 98.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.