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PUBCHEM-ZINC06088732

 MMsINC code: MMs03534625
Type: Neutral
Formula: C27H24N6O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=
C\c2ccncc2)cc1
InChI:   InChI=1/C27H24N6O6S/c1-38-24-17-23(31-27(32-24)39-2)33-40(36,37)21-10-8-20(9-11-21)29-26(35)22(16-18-12-14-28-15-13-18)30-25(34)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,29,35)(H,30,34)(H,31,32,33)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.591 g/mol  logS: -6.49829  SlogP: 3.0992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068773  Sterimol/B1: 2.32491  Sterimol/B2: 4.01152  Sterimol/B3: 6.95912
  Sterimol/B4: 9.21906  Sterimol/L: 18.3183 
 
 Surface and Volume Properties
  Accessible surface: 844.927  Positive charged surface: 532.577  Negative charged surface: 312.351  Volume: 493
  Hydrophobic surface: 634.695  Hydrophilic surface: 210.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.