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ENAMINE-ZINC01144027

 MMsINC code: MMs01238563
Type: Neutral
Formula: C20H17F3N2O4S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc
1
InChI:   InChI=1/C20H17F3N2O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-16-7-11-19(12-8-16)31(28,29)25-17-4-2-3-15(13-17)20(21,22)23/h2-13,24-25H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.492 g/mol  logS: -6.23903  SlogP: 4.92692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883821  Sterimol/B1: 3.39483  Sterimol/B2: 3.65356  Sterimol/B3: 4.73345
  Sterimol/B4: 7.31317  Sterimol/L: 17.7097 
 
 Surface and Volume Properties
  Accessible surface: 667.188  Positive charged surface: 293.045  Negative charged surface: 374.143  Volume: 374.75
  Hydrophobic surface: 400.416  Hydrophilic surface: 266.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.