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PUBCHEM-ZINC01009004

 MMsINC code: MMs02755899
Type: Neutral
Formula: C6H5F3N2OS
SMILES:   s1cc(nc1NC(=O)C)C(F)(F)F
InChI:   InChI=1/C6H5F3N2OS/c1-3(12)10-5-11-4(2-13-5)6(7,8)9/h2H,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=37.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.179 g/mol  logS: -2.27517  SlogP: 2.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264922  Sterimol/B1: 2.57554  Sterimol/B2: 2.69231  Sterimol/B3: 3.32579
  Sterimol/B4: 4.12549  Sterimol/L: 11.7321 
 
 Surface and Volume Properties
  Accessible surface: 356.372  Positive charged surface: 137.4  Negative charged surface: 218.973  Volume: 150.75
  Hydrophobic surface: 165.428  Hydrophilic surface: 190.944
 
 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.