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ASINEX-ZINC00933283

 MMsINC code: MMs00225793
Type: Neutral
Formula: C24H25FN2O4S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CCc2ccccc2)cc
1
InChI:   InChI=1/C24H25FN2O4S2/c25-21-8-6-20(7-9-21)18-27(17-16-19-4-2-1-3-5-19)33(30,31)24-14-12-23(13-15-24)32(28,29)26-22-10-11-22/h1-9,12-15,22,26H,10-11,16-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.604 g/mol  logS: -5.58105  SlogP: 3.96637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074062  Sterimol/B1: 2.48125  Sterimol/B2: 3.82893  Sterimol/B3: 5.18372
  Sterimol/B4: 12.1696  Sterimol/L: 18.4564 
 
 Surface and Volume Properties
  Accessible surface: 741.749  Positive charged surface: 368.769  Negative charged surface: 372.98  Volume: 436.25
  Hydrophobic surface: 571.359  Hydrophilic surface: 170.39
 
 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.