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ASINEX-ZINC05043412

 MMsINC code: MMs00439657
Type: Neutral
Formula: C17H20F3N3O3S
SMILES:   S(CCCC(=O)NC(COC)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H20F3N3O3S/c1-11(10-25-2)21-15(24)6-4-8-27-16-22-12(13-5-3-7-26-13)9-14(23-16)17(18,19)20/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,21,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.425 g/mol  logS: -5.80909  SlogP: 4.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155022  Sterimol/B1: 2.15478  Sterimol/B2: 2.58604  Sterimol/B3: 4.3677
  Sterimol/B4: 7.00421  Sterimol/L: 22.1271 
 
 Surface and Volume Properties
  Accessible surface: 691.824  Positive charged surface: 404.086  Negative charged surface: 287.737  Volume: 346.625
  Hydrophobic surface: 455.343  Hydrophilic surface: 236.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.