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ENAMINE-ZINC03341992

 MMsINC code: MMs01383652
Type: Neutral
Formula: C19H17F3N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCC(F)(F)F)=O
InChI:   InChI=1/C19H17F3N2O5S/c20-19(21,22)12-23-17(25)11-29-18(26)14-5-3-6-15(10-14)30(27,28)24-9-8-13-4-1-2-7-16(13)24/h1-7,10H,8-9,11-12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.414 g/mol  logS: -4.94346  SlogP: 2.69317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501836  Sterimol/B1: 2.53913  Sterimol/B2: 3.72092  Sterimol/B3: 4.69799
  Sterimol/B4: 9.20831  Sterimol/L: 19.5139 
 
 Surface and Volume Properties
  Accessible surface: 670.21  Positive charged surface: 332.522  Negative charged surface: 337.687  Volume: 359.125
  Hydrophobic surface: 421.655  Hydrophilic surface: 248.555
 
 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: 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.