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NCID-ZINC05217754

 MMsINC code: MMs02450047
Type: Neutral
Formula: C9H18OS2
SMILES:   S1CC(CSC1C(C)(C)C)CO
InChI:   InChI=1/C9H18OS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8,10H,4-6H2,1-3H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.374 g/mol  logS: -2.41018  SlogP: 2.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23382  Sterimol/B1: 2.51561  Sterimol/B2: 2.83963  Sterimol/B3: 4.29522
  Sterimol/B4: 5.36292  Sterimol/L: 10.4135 
 
 Surface and Volume Properties
  Accessible surface: 390.42  Positive charged surface: 283.433  Negative charged surface: 106.987  Volume: 202
  Hydrophobic surface: 250.867  Hydrophilic surface: 139.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.