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ASINEX-ZINC00933732

 MMsINC code: MMs00225996
Type: Neutral
Formula: C26H31N3O5S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ncccc2
)cc1
InChI:   InChI=1/C26H31N3O5S2/c1-34-24-11-9-22(10-12-24)20-29(21-23-8-4-5-17-27-23)36(32,33)26-15-13-25(14-16-26)35(30,31)28-18-6-2-3-7-19-28/h4-5,8-17H,2-3,6-7,18-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.682 g/mol  logS: -4.64888  SlogP: 4.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815512  Sterimol/B1: 2.35263  Sterimol/B2: 2.59876  Sterimol/B3: 6.05633
  Sterimol/B4: 12.2363  Sterimol/L: 19.7281 
 
 Surface and Volume Properties
  Accessible surface: 766.31  Positive charged surface: 503.707  Negative charged surface: 262.602  Volume: 483.125
  Hydrophobic surface: 647.23  Hydrophilic surface: 119.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.