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NCID-ZINC01635580

 MMsINC code: MMs02279311
Type: Neutral
Formula: C8H18S2
SMILES:   S(CCCCSCC)CC
InChI:   InChI=1/C8H18S2/c1-3-9-7-5-6-8-10-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.52851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.364 g/mol  logS: -2.63226  SlogP: 3.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256388  Sterimol/B1: 2.37491  Sterimol/B2: 2.37582  Sterimol/B3: 2.54839
  Sterimol/B4: 3.29573  Sterimol/L: 16.7314 
 
 Surface and Volume Properties
  Accessible surface: 441.271  Positive charged surface: 324.156  Negative charged surface: 117.115  Volume: 198.375
  Hydrophobic surface: 330.285  Hydrophilic surface: 110.986
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.