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PUBCHEM-ZINC02389831

 MMsINC code: MMs02886945
Type: Neutral
Formula: C8H18S
SMILES:   SCC(CCCC)CC
InChI:   InChI=1/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.298 g/mol  logS: -3.37063  SlogP: 3.1326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12693  Sterimol/B1: 2.80763  Sterimol/B2: 3.15121  Sterimol/B3: 3.53598
  Sterimol/B4: 4.31822  Sterimol/L: 12.3008 
 
 Surface and Volume Properties
  Accessible surface: 370.371  Positive charged surface: 261.124  Negative charged surface: 109.247  Volume: 171
  Hydrophobic surface: 281.325  Hydrophilic surface: 89.046
 
 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.