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PUBCHEM-ZINC04977948

 MMsINC code: MMs03187273
Type: Neutral
Formula: C8H16S
SMILES:   S1CC1CCCCCC
InChI:   InChI=1/C8H16S/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.282 g/mol  logS: -3.32112  SlogP: 3.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052603  Sterimol/B1: 2.3847  Sterimol/B2: 2.68767  Sterimol/B3: 2.98907
  Sterimol/B4: 3.72142  Sterimol/L: 13.4354 
 
 Surface and Volume Properties
  Accessible surface: 380.796  Positive charged surface: 254.143  Negative charged surface: 126.653  Volume: 167
  Hydrophobic surface: 297.471  Hydrophilic surface: 83.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.