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ENAMINE-ZINC03583856

 MMsINC code: MMs01517811
Type: Ionized
Formula: C21H25F3N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(ccc1
C)C
InChI:   InChI=1/C21H24F3N3O4S/c1-15-3-4-16(2)19(13-15)32(29,30)27-11-9-26(10-12-27)14-20(28)25-17-5-7-18(8-6-17)31-21(22,23)24/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.508 g/mol  logS: -5.14093  SlogP: 2.14984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511692  Sterimol/B1: 2.36404  Sterimol/B2: 2.60752  Sterimol/B3: 6.23027
  Sterimol/B4: 6.31409  Sterimol/L: 22.85 
 
 Surface and Volume Properties
  Accessible surface: 716.854  Positive charged surface: 397.361  Negative charged surface: 319.493  Volume: 408.875
  Hydrophobic surface: 492.03  Hydrophilic surface: 224.824
 
 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:


MMs01517810
ENAMINE-ZINC03583856