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ASINEX-ZINC00933638

 MMsINC code: MMs00225959
Type: Neutral
Formula: C25H27FN2O4S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CCc2ccccc2)cc1
InChI:   InChI=1/C25H27FN2O4S2/c26-25-11-5-4-10-22(25)20-28(19-16-21-8-2-1-3-9-21)34(31,32)24-14-12-23(13-15-24)33(29,30)27-17-6-7-18-27/h1-5,8-15H,6-7,16-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.631 g/mol  logS: -5.65663  SlogP: 4.31017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572942  Sterimol/B1: 2.44296  Sterimol/B2: 4.04297  Sterimol/B3: 4.75837
  Sterimol/B4: 12.4431  Sterimol/L: 18.3919 
 
 Surface and Volume Properties
  Accessible surface: 747.402  Positive charged surface: 416.153  Negative charged surface: 331.249  Volume: 450.25
  Hydrophobic surface: 638.827  Hydrophilic surface: 108.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.