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PUBCHEM-ZINC04566365

 MMsINC code: MMs03135239
Type: Neutral
Formula: C18H27NO5S2
SMILES:   S1CCOCCOCCSCCOc2c(OCC1)cc(NC(=O)C)cc2
InChI:   InChI=1/C18H27NO5S2/c1-15(20)19-16-2-3-17-18(14-16)24-9-13-26-11-7-22-5-4-21-6-10-25-12-8-23-17/h2-3,14H,4-13H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.548 g/mol  logS: -4.11297  SlogP: 2.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268347  Sterimol/B1: 2.6767  Sterimol/B2: 3.41172  Sterimol/B3: 5.85279
  Sterimol/B4: 6.73319  Sterimol/L: 18.2064 
 
 Surface and Volume Properties
  Accessible surface: 668.761  Positive charged surface: 512.481  Negative charged surface: 156.28  Volume: 376
  Hydrophobic surface: 547.82  Hydrophilic surface: 120.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.