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PUBCHEM-ZINC06089619

 MMsINC code: MMs03535508
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(Cc1cc2c(nc1O)c(ccc2)C)Cc1cccnc1)c1cc(ccc1)C(OCC)
=O
InChI:   InChI=1/C26H25N3O5S/c1-3-34-26(31)21-10-5-11-23(14-21)35(32,33)29(16-19-8-6-12-27-15-19)17-22-13-20-9-4-7-18(2)24(20)28-25(22)30/h4-15H,3,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -4.98336  SlogP: 4.74442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181364  Sterimol/B1: 2.51411  Sterimol/B2: 5.75555  Sterimol/B3: 6.82811
  Sterimol/B4: 8.09775  Sterimol/L: 17.4197 
 
 Surface and Volume Properties
  Accessible surface: 742.029  Positive charged surface: 454.481  Negative charged surface: 283.362  Volume: 446.875
  Hydrophobic surface: 575.613  Hydrophilic surface: 166.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.