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ASINEX-ZINC01345772

 MMsINC code: MMs00241676
Type: Neutral
Formula: C19H20F3N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H20F3N3O3S/c20-19(21,22)16-2-1-3-17(12-16)29(27,28)25-10-6-15(7-11-25)18(26)24-13-14-4-8-23-9-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.447 g/mol  logS: -3.34618  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109854  Sterimol/B1: 2.48278  Sterimol/B2: 5.33272  Sterimol/B3: 5.86961
  Sterimol/B4: 6.28345  Sterimol/L: 16.2575 
 
 Surface and Volume Properties
  Accessible surface: 642.627  Positive charged surface: 360.783  Negative charged surface: 281.845  Volume: 359.125
  Hydrophobic surface: 426.196  Hydrophilic surface: 216.431
 
 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.