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PUBCHEM-ZINC02077468

 MMsINC code: MMs02870049
Type: Neutral
Formula: C20H18OS2
SMILES:   S(C(=S=O)c1c(cc(cc1C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H18OS2/c1-13-10-14(2)19(15(3)11-13)20(23-21)22-18-9-8-16-6-4-5-7-17(16)12-18/h4-12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -8.4841  SlogP: 5.82305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031595  Sterimol/B1: 3.87256  Sterimol/B2: 4.15187  Sterimol/B3: 4.51794
  Sterimol/B4: 4.94933  Sterimol/L: 17.4016 
 
 Surface and Volume Properties
  Accessible surface: 574.435  Positive charged surface: 305.106  Negative charged surface: 261.115  Volume: 327.625
  Hydrophobic surface: 494.645  Hydrophilic surface: 79.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.