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ENAMINE-ZINC05902014

 MMsINC code: MMs01644926
Type: Neutral
Formula: C14H11F3N4OS
SMILES:   s1cc(nc1NC(=O)Cn1c2c(nc1C(F)(F)F)cccc2)C
InChI:   InChI=1/C14H11F3N4OS/c1-8-7-23-13(18-8)20-11(22)6-21-10-5-3-2-4-9(10)19-12(21)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=62.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.329 g/mol  logS: -4.36815  SlogP: 4.03662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771958  Sterimol/B1: 3.5399  Sterimol/B2: 3.90591  Sterimol/B3: 4.41857
  Sterimol/B4: 6.1273  Sterimol/L: 15.4657 
 
 Surface and Volume Properties
  Accessible surface: 538.124  Positive charged surface: 252.631  Negative charged surface: 285.493  Volume: 274.125
  Hydrophobic surface: 357.43  Hydrophilic surface: 180.694
 
 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.