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PUBCHEM-ZINC02389857

 MMsINC code: MMs02886950
Type: Neutral
Formula: C8H18S2
SMILES:   S(SCC(C)C)CC(C)C
InChI:   InChI=1/C8H18S2/c1-7(2)5-9-10-6-8(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.38208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.364 g/mol  logS: -3.14772  SlogP: 3.6798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.075524  Sterimol/B1: 2.30509  Sterimol/B2: 2.7916  Sterimol/B3: 3.50471
  Sterimol/B4: 4.62441  Sterimol/L: 12.1585 
 
 Surface and Volume Properties
  Accessible surface: 409.019  Positive charged surface: 272.145  Negative charged surface: 136.874  Volume: 193.375
  Hydrophobic surface: 272.708  Hydrophilic surface: 136.311
 
 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.