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KEYORGANICS-ZINC01382713

 MMsINC code: MMs02094229
Type: Neutral
Formula: C11H10F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CC1)C(F)(F)F)C
InChI:   InChI=1/C11H10F3N3OS/c1-17-10-6(8(16-17)11(12,13)14)4-7(19-10)9(18)15-5-2-3-5/h4-5H,2-3H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=75.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.281 g/mol  logS: -4.04076  SlogP: 3.2165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299929  Sterimol/B1: 2.04533  Sterimol/B2: 2.80696  Sterimol/B3: 2.92311
  Sterimol/B4: 7.37613  Sterimol/L: 14.2091 
 
 Surface and Volume Properties
  Accessible surface: 482.351  Positive charged surface: 229.529  Negative charged surface: 247.818  Volume: 230.625
  Hydrophobic surface: 270.363  Hydrophilic surface: 211.988
 
 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.