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NCID-ZINC05368675

 MMsINC code: MMs02454987
Type: Neutral
Formula: C12H20O2S
SMILES:   S1(=O)(=O)C2C(C3C1CCCC3)CCCC2
InChI:   InChI=1/C12H20O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h9-12H,1-8H2/t9-,10+,11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -2.54195  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262431  Sterimol/B1: 2.38297  Sterimol/B2: 2.71633  Sterimol/B3: 4.24791
  Sterimol/B4: 6.91615  Sterimol/L: 10.7386 
 
 Surface and Volume Properties
  Accessible surface: 396.952  Positive charged surface: 284.15  Negative charged surface: 112.802  Volume: 218
  Hydrophobic surface: 335.108  Hydrophilic surface: 61.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.