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KEYORGANICS-ZINC04091393

 MMsINC code: MMs02122272
Type: Neutral
Formula: C11H12F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC(C)C)C(F)(F)F)C
InChI:   InChI=1/C11H12F3N3OS/c1-5(2)15-9(18)7-4-6-8(11(12,13)14)16-17(3)10(6)19-7/h4-5H,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=66.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.297 g/mol  logS: -4.1428  SlogP: 3.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443637  Sterimol/B1: 2.14454  Sterimol/B2: 4.06607  Sterimol/B3: 4.43086
  Sterimol/B4: 5.35978  Sterimol/L: 14.1376 
 
 Surface and Volume Properties
  Accessible surface: 490.298  Positive charged surface: 240.85  Negative charged surface: 244.329  Volume: 235.375
  Hydrophobic surface: 285.799  Hydrophilic surface: 204.499
 
 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.