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OAKWOOD-ZINC04290217

 MMsINC code: MMs02550876
Type: Neutral
Formula: C10H11F3N4S
SMILES:   S=C(Nc1nc(c2CCCCc2n1)C(F)(F)F)N
InChI:   InChI=1/C10H11F3N4S/c11-10(12,13)7-5-3-1-2-4-6(5)15-9(16-7)17-8(14)18/h1-4H2,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=50.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.286 g/mol  logS: -4.37213  SlogP: 2.34114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420587  Sterimol/B1: 2.54695  Sterimol/B2: 3.35512  Sterimol/B3: 4.22658
  Sterimol/B4: 4.9537  Sterimol/L: 13.0708 
 
 Surface and Volume Properties
  Accessible surface: 425.142  Positive charged surface: 246.688  Negative charged surface: 178.454  Volume: 217.625
  Hydrophobic surface: 171.579  Hydrophilic surface: 253.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.