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PUBCHEM-ZINC05439660

 MMsINC code: MMs03269612
Type: Neutral
Formula: C8H18S3
SMILES:   S(SSC(C)(C)C)C(C)(C)C
InChI:   InChI=1/C8H18S3/c1-7(2,3)9-11-10-8(4,5)6/h1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.43 g/mol  logS: -4.75328  SlogP: 4.613  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123584  Sterimol/B1: 2.20919  Sterimol/B2: 3.3041  Sterimol/B3: 3.42448
  Sterimol/B4: 4.7919  Sterimol/L: 12.1215 
 
 Surface and Volume Properties
  Accessible surface: 413.318  Positive charged surface: 247.084  Negative charged surface: 144.295  Volume: 213.5
  Hydrophobic surface: 269.024  Hydrophilic surface: 144.294
 
 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.