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COMGENEX-ZINC06769992

 MMsINC code: MMs01203266
Type: Ionized
Formula: C15H14F3N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCC[NH3+])C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C15H13F3N4OS/c16-15(17,18)12-10-8-11(13(23)20-7-6-19)24-14(10)22(21-12)9-4-2-1-3-5-9/h1-5,8H,6-7,19H2,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=79.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.364 g/mol  logS: -4.97921  SlogP: 2.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200272  Sterimol/B1: 2.74987  Sterimol/B2: 2.79468  Sterimol/B3: 3.0413
  Sterimol/B4: 8.97545  Sterimol/L: 16.9314 
 
 Surface and Volume Properties
  Accessible surface: 572.685  Positive charged surface: 287.067  Negative charged surface: 280.344  Volume: 292.75
  Hydrophobic surface: 335.642  Hydrophilic surface: 237.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01203265
COMGENEX-ZINC06769992