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NCID-ZINC01697251

 MMsINC code: MMs02327862
Type: Neutral
Formula: C9H8F5N3O2S
SMILES:   S(=O)(=O)(NNC(=N)C(F)(F)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C9H8F5N3O2S/c10-8(11,9(12,13)14)7(15)16-17-20(18,19)6-4-2-1-3-5-6/h1-5,17H,(H2,15,16)

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Potential Energy
Epot(MMFF94)=100.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.238 g/mol  logS: -3.77708  SlogP: 2.48417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126212  Sterimol/B1: 2.76508  Sterimol/B2: 3.2279  Sterimol/B3: 3.93536
  Sterimol/B4: 6.36785  Sterimol/L: 12.1571 
 
 Surface and Volume Properties
  Accessible surface: 455.881  Positive charged surface: 137.718  Negative charged surface: 318.164  Volume: 220.875
  Hydrophobic surface: 175.618  Hydrophilic surface: 280.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.