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NCID-ZINC01557917

 MMsINC code: MMs02220992
Type: Neutral
Formula: C11H22OS2
SMILES:   S(C(C)(C)C)C(C(SC(C)(C)C)=O)C
InChI:   InChI=1/C11H22OS2/c1-8(13-10(2,3)4)9(12)14-11(5,6)7/h8H,1-7H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.428 g/mol  logS: -4.25208  SlogP: 3.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145262  Sterimol/B1: 2.05543  Sterimol/B2: 3.23003  Sterimol/B3: 3.57448
  Sterimol/B4: 7.09874  Sterimol/L: 12.4294 
 
 Surface and Volume Properties
  Accessible surface: 446.913  Positive charged surface: 287.778  Negative charged surface: 159.135  Volume: 243.625
  Hydrophobic surface: 287.49  Hydrophilic surface: 159.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.