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NCID-ZINC05046580

 MMsINC code: MMs02432045
Type: Neutral
Formula: C12H16F4S
SMILES:   S1C2(CC(F)(F)C1(F)F)C1CC(CC1)C2(C)C
InChI:   InChI=1/C12H16F4S/c1-9(2)7-3-4-8(5-7)10(9)6-11(13,14)12(15,16)17-10/h7-8H,3-6H2,1-2H3/t7-,8+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.318 g/mol  logS: -4.37008  SlogP: 5.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43818  Sterimol/B1: 2.14015  Sterimol/B2: 3.14924  Sterimol/B3: 4.36789
  Sterimol/B4: 6.7032  Sterimol/L: 10.0362 
 
 Surface and Volume Properties
  Accessible surface: 391.895  Positive charged surface: 191.647  Negative charged surface: 200.249  Volume: 218.25
  Hydrophobic surface: 222.702  Hydrophilic surface: 169.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.