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IFLAB-ZINC05155108

 MMsINC code: MMs02076869
Type: Neutral
Formula: C13H11F3N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C13H11F3N2OS/c1-8-2-4-9(5-3-8)7-20-12-17-10(13(14,15)16)6-11(19)18-12/h2-6H,7H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=25.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.304 g/mol  logS: -5.33805  SlogP: 3.84652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603142  Sterimol/B1: 3.617  Sterimol/B2: 3.61844  Sterimol/B3: 4.18234
  Sterimol/B4: 4.35329  Sterimol/L: 15.3162 
 
 Surface and Volume Properties
  Accessible surface: 505.678  Positive charged surface: 224.039  Negative charged surface: 281.638  Volume: 248.375
  Hydrophobic surface: 275.059  Hydrophilic surface: 230.619
 
 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.