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CHEMBLOCK-ZINC04751382

 MMsINC code: MMs00576646
Type: Neutral
Formula: C14H10F3N3O2S
SMILES:   s1cccc1C1=NC(N=C2N1C=CC=C2)(C(OC)=O)C(F)(F)F
InChI:   InChI=1/C14H10F3N3O2S/c1-22-12(21)13(14(15,16)17)18-10-6-2-3-7-20(10)11(19-13)9-5-4-8-23-9/h2-8H,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=114.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.313 g/mol  logS: -4.43173  SlogP: 3.1438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161922  Sterimol/B1: 2.47931  Sterimol/B2: 3.80538  Sterimol/B3: 5.90536
  Sterimol/B4: 7.31317  Sterimol/L: 13.8337 
 
 Surface and Volume Properties
  Accessible surface: 517.826  Positive charged surface: 236.737  Negative charged surface: 281.089  Volume: 269.5
  Hydrophobic surface: 383.247  Hydrophilic surface: 134.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.