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ALFAAESAR-ZINC01635716

 MMsINC code: MMs00021567
Type: Neutral
Formula: C8H18S2
SMILES:   S(CCCCCCSC)C
InChI:   InChI=1/C8H18S2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.364 g/mol  logS: -2.38138  SlogP: 3.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292248  Sterimol/B1: 2.3748  Sterimol/B2: 2.376  Sterimol/B3: 3.24159
  Sterimol/B4: 3.25185  Sterimol/L: 16.7428 
 
 Surface and Volume Properties
  Accessible surface: 434.852  Positive charged surface: 293.381  Negative charged surface: 141.471  Volume: 196.625
  Hydrophobic surface: 356.078  Hydrophilic surface: 78.774
 
 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.