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IBS-ZINC00548993

 MMsINC code: MMs01753468
Type: Neutral
Formula: C14H13F3N4S
SMILES:   s1c2nc(cc(c2c2c1ncnc2N)C(F)(F)F)C(C)(C)C
InChI:   InChI=1/C14H13F3N4S/c1-13(2,3)7-4-6(14(15,16)17)8-9-10(18)19-5-20-11(9)22-12(8)21-7/h4-5H,1-3H3,(H2,18,19,20)

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Potential Energy
Epot(MMFF94)=201.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.346 g/mol  logS: -5.9131  SlogP: 4.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648645  Sterimol/B1: 2.21214  Sterimol/B2: 4.56296  Sterimol/B3: 4.89156
  Sterimol/B4: 5.30424  Sterimol/L: 13.8437 
 
 Surface and Volume Properties
  Accessible surface: 477.784  Positive charged surface: 249.943  Negative charged surface: 217.461  Volume: 263.875
  Hydrophobic surface: 228.437  Hydrophilic surface: 249.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.