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PUBCHEM-ZINC00650821

 MMsINC code: MMs02720371
Type: Neutral
Formula: C29H25N5O5S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OC
C)ccc2)cc1
InChI:   InChI=1/C29H25N5O5S/c1-3-39-21-8-6-7-19(15-21)26-16-24(23-9-4-5-10-25(23)33-26)29(35)32-20-11-13-22(14-12-20)40(36,37)34-27-17-28(38-2)31-18-30-27/h4-18H,3H2,1-2H3,(H,32,35)(H,30,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.615 g/mol  logS: -7.95378  SlogP: 5.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272582  Sterimol/B1: 3.40201  Sterimol/B2: 3.66903  Sterimol/B3: 4.12513
  Sterimol/B4: 11.5464  Sterimol/L: 21.342 
 
 Surface and Volume Properties
  Accessible surface: 871.51  Positive charged surface: 524.958  Negative charged surface: 334.899  Volume: 498.75
  Hydrophobic surface: 648.922  Hydrophilic surface: 222.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.