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ENAMINE-ZINC03167459

 MMsINC code: MMs01293093
Type: Neutral
Formula: C21H14F6N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F)c1c
cccc1
InChI:   InChI=1/C21H14F6N2O4S/c22-20(23,24)19(21(25,26)27,33-18(30)14-10-12-28-13-11-14)15-6-8-16(9-7-15)29-34(31,32)17-4-2-1-3-5-17/h1-13,29H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.407 g/mol  logS: -6.10419  SlogP: 6.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152507  Sterimol/B1: 2.43439  Sterimol/B2: 4.88843  Sterimol/B3: 5.16407
  Sterimol/B4: 6.68889  Sterimol/L: 16.2965 
 
 Surface and Volume Properties
  Accessible surface: 651.971  Positive charged surface: 301.077  Negative charged surface: 350.894  Volume: 378.625
  Hydrophobic surface: 397.661  Hydrophilic surface: 254.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.