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ENAMINE-ZINC03345410

 MMsINC code: MMs01385962
Type: Ionized
Formula: C21H26F3N4O4S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C[NH+](CC(=O)Nc2ccccc2C(F)(F)F)C
C)cc1
InChI:   InChI=1/C21H25F3N4O4S/c1-4-28(14-20(30)26-18-8-6-5-7-17(18)21(22,23)24)13-19(29)25-15-9-11-16(12-10-15)33(31,32)27(2)3/h5-12H,4,13-14H2,1-3H3,(H,25,29)(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.523 g/mol  logS: -4.75422  SlogP: 1.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796294  Sterimol/B1: 2.4185  Sterimol/B2: 2.57549  Sterimol/B3: 5.95653
  Sterimol/B4: 11.7407  Sterimol/L: 18.5297 
 
 Surface and Volume Properties
  Accessible surface: 759.051  Positive charged surface: 440.522  Negative charged surface: 318.529  Volume: 424.5
  Hydrophobic surface: 511.143  Hydrophilic surface: 247.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01385961
ENAMINE-ZINC03345410