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NCID-ZINC05839698

 MMsINC code: MMs02505342
Type: Neutral
Formula: C14H20S4
SMILES:   S1CCCSc2c(SCCCSCC1)cccc2
InChI:   InChI=1/C14H20S4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h1-2,5-6H,3-4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.578 g/mol  logS: -5.96382  SlogP: 5.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742585  Sterimol/B1: 2.61394  Sterimol/B2: 3.66572  Sterimol/B3: 5.33822
  Sterimol/B4: 6.25928  Sterimol/L: 13.8202 
 
 Surface and Volume Properties
  Accessible surface: 505.807  Positive charged surface: 345.441  Negative charged surface: 160.365  Volume: 302.375
  Hydrophobic surface: 432.758  Hydrophilic surface: 73.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.