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PUBCHEM-ZINC05761047

 MMsINC code: MMs03374277
Type: Neutral
Formula: C7H16S2
SMILES:   S(SC(C)C)C(C)(C)C
InChI:   InChI=1/C7H16S2/c1-6(2)8-9-7(3,4)5/h6H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.337 g/mol  logS: -3.32227  SlogP: 3.5747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147232  Sterimol/B1: 2.42591  Sterimol/B2: 3.14212  Sterimol/B3: 3.81639
  Sterimol/B4: 4.64222  Sterimol/L: 10.2962 
 
 Surface and Volume Properties
  Accessible surface: 366.543  Positive charged surface: 223.809  Negative charged surface: 142.734  Volume: 174.75
  Hydrophobic surface: 223.809  Hydrophilic surface: 142.734
 
 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.