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PUBCHEM-ZINC02571003

 MMsINC code: MMs02902720
Type: Neutral
Formula: C21H26O3S3
SMILES:   S1CCCSC1c1ccc(OS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1
InChI:   InChI=1/C21H26O3S3/c1-13-14(2)16(4)20(17(5)15(13)3)27(22,23)24-19-9-7-18(8-10-19)21-25-11-6-12-26-21/h7-10,21H,6,11-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.634 g/mol  logS: -7.41357  SlogP: 5.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153741  Sterimol/B1: 2.37637  Sterimol/B2: 4.65618  Sterimol/B3: 4.86304
  Sterimol/B4: 7.64023  Sterimol/L: 16.5756 
 
 Surface and Volume Properties
  Accessible surface: 652.055  Positive charged surface: 368.875  Negative charged surface: 283.179  Volume: 386.75
  Hydrophobic surface: 537.857  Hydrophilic surface: 114.198
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.