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PUBCHEM-ZINC06779497

MMsINC code: MMs03859396

Type: Ionized
Formula: C14H23F2N2O2S+
SMILES:   S(=O)(=O)(N(CC[NH+](CC)CC)CC)c1c(F)cccc1F
InChI:   InChI=1/C14H22F2N2O2S/c1-4-17(5-2)10-11-18(6-3)21(19,20)14-12(15)8-7-9-13(14)16/h7-9H,4-6,10-11H2,1-3H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.412 g/mol  logS: -2.74353  SlogP: 0.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17399  Sterimol/B1: 2.07669  Sterimol/B2: 3.74544  Sterimol/B3: 6.43507
  Sterimol/B4: 6.47398  Sterimol/L: 14.485 
 
 Surface and Volume Properties
  Accessible surface: 543.956  Positive charged surface: 344.529  Negative charged surface: 199.426  Volume: 299.625
  Hydrophobic surface: 428.484  Hydrophilic surface: 115.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03859395
PUBCHEM-ZINC06779497