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PUBCHEM-ZINC06146261

 MMsINC code: MMs03563268
Type: Neutral
Formula: C32H29N5O5S
SMILES:   S(=O)(=O)(Nc1ccccc1/C(/O)=N\N=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccc
cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C32H29N5O5S/c1-3-42-27-17-19-28(20-18-27)43(39,40)36-30-12-8-7-11-29(30)32(38)34-33-21-24-22-37(25-9-5-4-6-10-25)35-31(24)23-13-15-26(41-2)16-14-23/h4-22,36H,3H2,1-2H3,(H,34,38)/b33-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.68 g/mol  logS: -8.09509  SlogP: 6.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169216  Sterimol/B1: 2.15635  Sterimol/B2: 6.84769  Sterimol/B3: 8.7863
  Sterimol/B4: 9.40756  Sterimol/L: 20.9815 
 
 Surface and Volume Properties
  Accessible surface: 913.898  Positive charged surface: 535.237  Negative charged surface: 378.661  Volume: 549
  Hydrophobic surface: 726.288  Hydrophilic surface: 187.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.