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PUBCHEM-ZINC04558542

 MMsINC code: MMs03133988
Type: Neutral
Formula: C40H33NO2S2
SMILES:   S1Cc2ccc(-c3cc(-c4cc(SCc5ccc(OCc6nc(COc7ccc(C1)cc7)ccc6)cc5)
ccc4)ccc3)cc2
InChI:   InChI=1/C40H33NO2S2/c1-4-33-22-34(5-1)35-6-2-9-40(23-35)45-28-31-14-20-39(21-15-31)43-25-37-8-3-7-36(41-37)24-42-38-18-12-30(13-19-38)27-44-26-29-10-16-32(33)17-11-29/h1-23H,24-28H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 623.841 g/mol  logS: -12.799  SlogP: 11.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429431  Sterimol/B1: 3.85931  Sterimol/B2: 4.2034  Sterimol/B3: 7.46523
  Sterimol/B4: 7.66129  Sterimol/L: 20.8362 
 
 Surface and Volume Properties
  Accessible surface: 960.087  Positive charged surface: 533.957  Negative charged surface: 409.531  Volume: 611.375
  Hydrophobic surface: 873.847  Hydrophilic surface: 86.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.