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ASINEX-ZINC04898378

 MMsINC code: MMs00398631
Type: Neutral
Formula: C10H8F3N3S2
SMILES:   s1nc(SCc2ccc(cc2)C(F)(F)F)nc1N
InChI:   InChI=1/C10H8F3N3S2/c11-10(12,13)7-3-1-6(2-4-7)5-17-9-15-8(14)18-16-9/h1-4H,5H2,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=33.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.321 g/mol  logS: -5.49156  SlogP: 4.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457178  Sterimol/B1: 2.42053  Sterimol/B2: 3.29439  Sterimol/B3: 3.49736
  Sterimol/B4: 4.81505  Sterimol/L: 16.1111 
 
 Surface and Volume Properties
  Accessible surface: 473.217  Positive charged surface: 239.375  Negative charged surface: 233.842  Volume: 222.125
  Hydrophobic surface: 208.393  Hydrophilic surface: 264.824
 
 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.