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ASINEX-ZINC04487475

 MMsINC code: MMs00341095
Type: Neutral
Formula: C12H9F3N4OS
SMILES:   S1c2n(N=C1c1ccc(OCC)cc1)c(nn2)C(F)(F)F
InChI:   InChI=1/C12H9F3N4OS/c1-2-20-8-5-3-7(4-6-8)9-18-19-10(12(13,14)15)16-17-11(19)21-9/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=78.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.291 g/mol  logS: -4.68152  SlogP: 3.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112555  Sterimol/B1: 2.43047  Sterimol/B2: 2.76852  Sterimol/B3: 3.24247
  Sterimol/B4: 5.33198  Sterimol/L: 16.1379 
 
 Surface and Volume Properties
  Accessible surface: 502.247  Positive charged surface: 212.458  Negative charged surface: 289.789  Volume: 243.375
  Hydrophobic surface: 281.356  Hydrophilic surface: 220.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.