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NIH-ZINC04356180

 MMsINC code: MMs02534629
Type: Neutral
Formula: C19H19F3N2O4S
SMILES:   S(=O)(CC(=O)Nc1ccc(OC)cc1)CC(=O)NCc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H19F3N2O4S/c1-28-16-7-5-15(6-8-16)24-18(26)12-29(27)11-17(25)23-10-13-3-2-4-14(9-13)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,24,26)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.431 g/mol  logS: -4.89502  SlogP: 3.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020022  Sterimol/B1: 3.07417  Sterimol/B2: 3.99361  Sterimol/B3: 4.1391
  Sterimol/B4: 4.33296  Sterimol/L: 23.9454 
 
 Surface and Volume Properties
  Accessible surface: 706.052  Positive charged surface: 401.43  Negative charged surface: 304.622  Volume: 362.25
  Hydrophobic surface: 471.221  Hydrophilic surface: 234.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.