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PUBCHEM-ZINC01894065

 MMsINC code: MMs02828840
Type: Neutral
Formula: C29H44O2S2
SMILES:   S(CSc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1cc(C(C)(C)C)c(O)c(c1)C
(C)(C)C
InChI:   InChI=1/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.801 g/mol  logS: -11.0281  SlogP: 9.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148346  Sterimol/B1: 2.23329  Sterimol/B2: 3.21119  Sterimol/B3: 6.26088
  Sterimol/B4: 8.90269  Sterimol/L: 16.6697 
 
 Surface and Volume Properties
  Accessible surface: 791.246  Positive charged surface: 516.349  Negative charged surface: 274.897  Volume: 509.125
  Hydrophobic surface: 517.695  Hydrophilic surface: 273.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.