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IFLAB-ZINC05155164

 MMsINC code: MMs02076930
Type: Neutral
Formula: C12H8F4N2OS
SMILES:   S(Cc1cc(F)ccc1)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C12H8F4N2OS/c13-8-3-1-2-7(4-8)6-20-11-17-9(12(14,15)16)5-10(19)18-11/h1-5H,6H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=22.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.267 g/mol  logS: -5.15911  SlogP: 3.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813031  Sterimol/B1: 2.42258  Sterimol/B2: 4.1094  Sterimol/B3: 4.41748
  Sterimol/B4: 5.05902  Sterimol/L: 14.408 
 
 Surface and Volume Properties
  Accessible surface: 482.014  Positive charged surface: 188.032  Negative charged surface: 293.981  Volume: 232.25
  Hydrophobic surface: 249.114  Hydrophilic surface: 232.9
 
 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.