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CHEMBRIDGE-ZINC02895823

 MMsINC code: MMs00737700
Type: Neutral
Formula: C14H14O4S4
SMILES:   s1c(SSc2sc(cc2C(O)=O)CC)c(cc1CC)C(O)=O
InChI:   InChI=1/C14H14O4S4/c1-3-7-5-9(11(15)16)13(19-7)21-22-14-10(12(17)18)6-8(4-2)20-14/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.526 g/mol  logS: -6.23308  SlogP: 5.13014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691751  Sterimol/B1: 2.3823  Sterimol/B2: 2.49761  Sterimol/B3: 4.76533
  Sterimol/B4: 8.00852  Sterimol/L: 13.51 
 
 Surface and Volume Properties
  Accessible surface: 573.277  Positive charged surface: 321.777  Negative charged surface: 251.499  Volume: 310.125
  Hydrophobic surface: 356.888  Hydrophilic surface: 216.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737701
CHEMBRIDGE-ZINC02895823