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ASINEX-ZINC00918443

 MMsINC code: MMs00219899
Type: Neutral
Formula: C25H23FN2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1)c1ccccc1F
InChI:   InChI=1/C25H23FN2O4S/c1-32-21-11-12-23-19(16-21)15-20(25(29)27-23)17-28(14-13-18-7-3-2-4-8-18)33(30,31)24-10-6-5-9-22(24)26/h2-12,15-16H,13-14,17H2,1H3,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.533 g/mol  logS: -6.10741  SlogP: 4.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501904  Sterimol/B1: 3.44022  Sterimol/B2: 4.09508  Sterimol/B3: 6.25791
  Sterimol/B4: 7.67801  Sterimol/L: 18.2609 
 
 Surface and Volume Properties
  Accessible surface: 702.052  Positive charged surface: 410.705  Negative charged surface: 291.347  Volume: 421.75
  Hydrophobic surface: 591.217  Hydrophilic surface: 110.835
 
 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.