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CHEMBLOCK-ZINC04481465

 MMsINC code: MMs00553296
Type: Neutral
Formula: C12H26O2S3
SMILES:   S(=O)(=O)(CCSC(C)(C)C)CCSC(C)(C)C
InChI:   InChI=1/C12H26O2S3/c1-11(2,3)15-7-9-17(13,14)10-8-16-12(4,5)6/h7-10H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.536 g/mol  logS: -3.64873  SlogP: 3.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447356  Sterimol/B1: 2.15608  Sterimol/B2: 2.37492  Sterimol/B3: 4.18319
  Sterimol/B4: 4.87433  Sterimol/L: 18.3736 
 
 Surface and Volume Properties
  Accessible surface: 565.397  Positive charged surface: 341.699  Negative charged surface: 223.698  Volume: 293.125
  Hydrophobic surface: 347.053  Hydrophilic surface: 218.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.