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ASINEX-ZINC00891333

 MMsINC code: MMs00209525
Type: Neutral
Formula: C22H22FN3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1ccc(F)cc1)NCC
InChI:   InChI=1/C22H22FN3O3S/c1-2-24-22(30)26(12-14-3-5-17(23)6-4-14)13-16-9-15-10-19-20(29-8-7-28-19)11-18(15)25-21(16)27/h3-6,9-11H,2,7-8,12-13H2,1H3,(H,24,30)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.5 g/mol  logS: -6.22585  SlogP: 3.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050913  Sterimol/B1: 2.31422  Sterimol/B2: 2.70869  Sterimol/B3: 5.14294
  Sterimol/B4: 10.4002  Sterimol/L: 17.6844 
 
 Surface and Volume Properties
  Accessible surface: 660.293  Positive charged surface: 421.633  Negative charged surface: 238.66  Volume: 387.875
  Hydrophobic surface: 511.814  Hydrophilic surface: 148.479
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.