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NCID-ZINC01614870

 MMsINC code: MMs02264658
Type: Neutral
Formula: C9H4F6OS
SMILES:   s1cccc1C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C9H4F6OS/c10-8(11,12)7(9(13,14)15)4-5(16)6-2-1-3-17-6/h1-4H

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Potential Energy
Epot(MMFF94)=19.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.184 g/mol  logS: -4.17785  SlogP: 4.8216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304048  Sterimol/B1: 2.67175  Sterimol/B2: 2.68823  Sterimol/B3: 3.23515
  Sterimol/B4: 4.17209  Sterimol/L: 11.8553 
 
 Surface and Volume Properties
  Accessible surface: 393.01  Positive charged surface: 84.9273  Negative charged surface: 308.082  Volume: 183.25
  Hydrophobic surface: 187.621  Hydrophilic surface: 205.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.