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IFLAB-ZINC05155094

 MMsINC code: MMs02076855
Type: Neutral
Formula: C11H9F3N4O2S2
SMILES:   s1cc(nc1NC(=O)CSC=1NC(=O)C=C(N=1)C(F)(F)F)C
InChI:   InChI=1/C11H9F3N4O2S2/c1-5-3-21-9(15-5)18-8(20)4-22-10-16-6(11(12,13)14)2-7(19)17-10/h2-3H,4H2,1H3,(H,15,18,20)(H,16,17,19)

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Potential Energy
Epot(MMFF94)=32.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.345 g/mol  logS: -4.87742  SlogP: 2.47512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00882687  Sterimol/B1: 2.63734  Sterimol/B2: 2.63897  Sterimol/B3: 3.2996
  Sterimol/B4: 5.18581  Sterimol/L: 17.198 
 
 Surface and Volume Properties
  Accessible surface: 536.046  Positive charged surface: 233.907  Negative charged surface: 302.139  Volume: 262.375
  Hydrophobic surface: 235.584  Hydrophilic surface: 300.462
 
 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.