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CHEMBLOCK-ZINC02490348

 MMsINC code: MMs00532043
Type: Neutral
Formula: C8H5ClF6N2OS
SMILES:   ClC(F)(F)C(F)(F)C(F)(F)C(=O)Nc1sc(cn1)C
InChI:   InChI=1/C8H5ClF6N2OS/c1-3-2-16-5(19-3)17-4(18)6(10,11)7(12,13)8(9,14)15/h2H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=48.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.648 g/mol  logS: -4.30299  SlogP: 4.75192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313753  Sterimol/B1: 2.82489  Sterimol/B2: 3.19159  Sterimol/B3: 3.56602
  Sterimol/B4: 3.58944  Sterimol/L: 15.1824 
 
 Surface and Volume Properties
  Accessible surface: 447.575  Positive charged surface: 140.054  Negative charged surface: 307.521  Volume: 208.5
  Hydrophobic surface: 177.038  Hydrophilic surface: 270.537
 
 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.