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PUBCHEM-ZINC05818948

 MMsINC code: MMs03398121
Type: Ionized
Formula: C20H27O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cc(C(CC)(C)C)c1C(CC)(C)C)cccc2
InChI:   InChI=1/C20H28O3S/c1-7-19(3,4)16-13-14-11-9-10-12-15(14)18(24(21,22)23)17(16)20(5,6)8-2/h9-13H,7-8H2,1-6H3,(H,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -8.1405  SlogP: 5.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289294  Sterimol/B1: 2.34144  Sterimol/B2: 3.71064  Sterimol/B3: 5.11503
  Sterimol/B4: 9.50834  Sterimol/L: 12.4502 
 
 Surface and Volume Properties
  Accessible surface: 541.587  Positive charged surface: 312.04  Negative charged surface: 226.001  Volume: 347.75
  Hydrophobic surface: 378.076  Hydrophilic surface: 163.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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MMs03398120
PUBCHEM-ZINC05818948