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PUBCHEM-ZINC02790188

 MMsINC code: MMs02927307
Type: Neutral
Formula: C12H16F3N3OS
SMILES:   S(CC(=O)NCC(C)C)c1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C12H16F3N3OS/c1-7(2)5-16-10(19)6-20-11-17-8(3)4-9(18-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=39.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.34 g/mol  logS: -4.33706  SlogP: 2.97962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245815  Sterimol/B1: 1.969  Sterimol/B2: 2.54209  Sterimol/B3: 3.58697
  Sterimol/B4: 6.98503  Sterimol/L: 17.2672 
 
 Surface and Volume Properties
  Accessible surface: 545.935  Positive charged surface: 294.454  Negative charged surface: 251.481  Volume: 263.625
  Hydrophobic surface: 295.721  Hydrophilic surface: 250.214
 
 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.