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PUBCHEM-ZINC06136409

 MMsINC code: MMs03556809
Type: Neutral
Formula: C33H33N3O2S
SMILES:   S(CCN1CCCCC1)c1nc(cc(-c2cc(OC)c(OCc3ccccc3)cc2)c1C#N)-c1cccc
c1
InChI:   InChI=1/C33H33N3O2S/c1-37-32-21-27(15-16-31(32)38-24-25-11-5-2-6-12-25)28-22-30(26-13-7-3-8-14-26)35-33(29(28)23-34)39-20-19-36-17-9-4-10-18-36/h2-3,5-8,11-16,21-22H,4,9-10,17-20,24H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.712 g/mol  logS: -9.15259  SlogP: 7.71928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300075  Sterimol/B1: 2.11502  Sterimol/B2: 5.25862  Sterimol/B3: 5.99688
  Sterimol/B4: 7.71855  Sterimol/L: 25.4082 
 
 Surface and Volume Properties
  Accessible surface: 913.083  Positive charged surface: 578.829  Negative charged surface: 324.762  Volume: 535.75
  Hydrophobic surface: 796.357  Hydrophilic surface: 116.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03556810
PUBCHEM-ZINC06136409