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IFLAB-ZINC05155169

MMsINC code: MMs02076935

Type: Neutral
Formula: C13H8F6N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C13H8F6N2OS/c14-12(15,16)8-3-1-2-7(4-8)6-23-11-20-9(13(17,18)19)5-10(22)21-11/h1-5H,6H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=37.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.274 g/mol  logS: -5.92068  SlogP: 4.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10899  Sterimol/B1: 2.47395  Sterimol/B2: 4.06926  Sterimol/B3: 4.50041
  Sterimol/B4: 6.1572  Sterimol/L: 14.8453 
 
 Surface and Volume Properties
  Accessible surface: 520.418  Positive charged surface: 168.295  Negative charged surface: 352.123  Volume: 255.625
  Hydrophobic surface: 184.747  Hydrophilic surface: 335.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.