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PUBCHEM-ZINC00717566

 MMsINC code: MMs02732727
Type: Neutral
Formula: C14H14O4S4
SMILES:   S(=O)(=O)(C)c1ccc(SSc2ccc(S(=O)(=O)C)cc2)cc1
InChI:   InChI=1/C14H14O4S4/c1-21(15,16)13-7-3-11(4-8-13)19-20-12-5-9-14(10-6-12)22(2,17)18/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.526 g/mol  logS: -5.61532  SlogP: 3.293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110754  Sterimol/B1: 2.32959  Sterimol/B2: 3.86777  Sterimol/B3: 3.93048
  Sterimol/B4: 8.21839  Sterimol/L: 15.5051 
 
 Surface and Volume Properties
  Accessible surface: 568.602  Positive charged surface: 230.238  Negative charged surface: 338.365  Volume: 310
  Hydrophobic surface: 436.876  Hydrophilic surface: 131.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.