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IFLAB-ZINC04338023

 MMsINC code: MMs02043254
Type: Neutral
Formula: C18H15F3N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(O)(N1)C(F)(F)F)c1ccc(O)cc1
InChI:   InChI=1/C18H15F3N2O3S/c19-18(20,21)17(26)13(15(25)11-4-2-1-3-5-11)14(22-16(27)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,26H,(H2,22,23,27)/t13-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.389 g/mol  logS: -5.1679  SlogP: 3.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289656  Sterimol/B1: 2.25221  Sterimol/B2: 3.81077  Sterimol/B3: 5.08067
  Sterimol/B4: 8.43922  Sterimol/L: 12.6471 
 
 Surface and Volume Properties
  Accessible surface: 548.251  Positive charged surface: 260.815  Negative charged surface: 287.436  Volume: 322.625
  Hydrophobic surface: 277.706  Hydrophilic surface: 270.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.