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ENAMINE-ZINC02629452

 MMsINC code: MMs01261217
Type: Neutral
Formula: C19H19F5N2O4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)Nc1ccc(OC(F)F)cc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H19F5N2O4S2/c1-31-10-9-16(17(27)25-13-5-7-14(8-6-13)30-18(20)21)26-32(28,29)15-4-2-3-12(11-15)19(22,23)24/h2-8,11,16,18,26H,9-10H2,1H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.493 g/mol  logS: -5.60374  SlogP: 5.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114988  Sterimol/B1: 2.10089  Sterimol/B2: 2.33409  Sterimol/B3: 7.38417
  Sterimol/B4: 9.32982  Sterimol/L: 18.6022 
 
 Surface and Volume Properties
  Accessible surface: 690.576  Positive charged surface: 291.824  Negative charged surface: 398.753  Volume: 389.25
  Hydrophobic surface: 364.785  Hydrophilic surface: 325.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.