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IFLAB-ZINC04568982

 MMsINC code: MMs02059578
Type: Neutral
Formula: C19H19F3N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C19H19F3N2O3S/c20-19(21,22)15-10-8-14(9-11-15)18(25)23-13-16-5-4-12-24(16)28(26,27)17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13H2,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.432 g/mol  logS: -4.84784  SlogP: 3.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493948  Sterimol/B1: 2.40141  Sterimol/B2: 2.62687  Sterimol/B3: 4.98263
  Sterimol/B4: 9.09156  Sterimol/L: 17.0395 
 
 Surface and Volume Properties
  Accessible surface: 618.486  Positive charged surface: 297.043  Negative charged surface: 321.442  Volume: 347.875
  Hydrophobic surface: 427.863  Hydrophilic surface: 190.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.