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PUBCHEM-ZINC03832367

 MMsINC code: MMs03077402
Type: Ionized
Formula: C32H39N3O3S+2
SMILES:   s1c2c(ccc(O)c2)c(Cc2ccc(OCC[NH+]3CCCC3)cc2)c1-c1ccc(OCC[NH+]
2CCCC2)nc1
InChI:   InChI=1/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.748 g/mol  logS: -6.72711  SlogP: 3.37467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917759  Sterimol/B1: 3.31445  Sterimol/B2: 5.00094  Sterimol/B3: 7.77514
  Sterimol/B4: 10.5984  Sterimol/L: 18.5402 
 
 Surface and Volume Properties
  Accessible surface: 907.217  Positive charged surface: 682.933  Negative charged surface: 221.411  Volume: 545.5
  Hydrophobic surface: 790.732  Hydrophilic surface: 116.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03077401
PUBCHEM-ZINC03832367