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ENAMINE-ZINC03427333

MMsINC code: MMs01435363

Type: Neutral
Formula: C22H20F3N5O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncc
cn1
InChI:   InChI=1/C22H20F3N5O3S/c23-22(24,25)17-5-2-6-18(15-17)28-34(32,33)19-7-1-4-16(14-19)20(31)29-10-12-30(13-11-29)21-26-8-3-9-27-21/h1-9,14-15,28H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.494 g/mol  logS: -5.5186  SlogP: 3.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680456  Sterimol/B1: 2.51777  Sterimol/B2: 4.07928  Sterimol/B3: 5.21757
  Sterimol/B4: 6.59321  Sterimol/L: 20.2423 
 
 Surface and Volume Properties
  Accessible surface: 712.771  Positive charged surface: 409.624  Negative charged surface: 303.147  Volume: 404.375
  Hydrophobic surface: 462.847  Hydrophilic surface: 249.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.