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ASINEX-ZINC01223415

 MMsINC code: MMs00232328
Type: Neutral
Formula: C14H10F3N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C14H10F3N5OS/c15-14(16,17)9-2-1-3-10(4-9)21-11(23)7-24-13-20-6-8(5-18)12(19)22-13/h1-4,6H,7H2,(H,21,23)(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=59.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.328 g/mol  logS: -5.34693  SlogP: 2.99158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150781  Sterimol/B1: 2.30628  Sterimol/B2: 2.75748  Sterimol/B3: 3.75157
  Sterimol/B4: 6.06753  Sterimol/L: 18.386 
 
 Surface and Volume Properties
  Accessible surface: 562.941  Positive charged surface: 275.821  Negative charged surface: 287.12  Volume: 283.25
  Hydrophobic surface: 213.198  Hydrophilic surface: 349.743
 
 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.