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CHEMBLOCK-ZINC03065093

 MMsINC code: MMs00535106
Type: Neutral
Formula: C12H22O4S2
SMILES:   S(=O)(=O)(\C=C\C=C\S(=O)(=O)CCCC)CCCC
InChI:   InChI=1/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7+,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: -2.44642  SlogP: 2.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285128  Sterimol/B1: 2.44177  Sterimol/B2: 3.11351  Sterimol/B3: 3.59148
  Sterimol/B4: 6.05859  Sterimol/L: 19.2147 
 
 Surface and Volume Properties
  Accessible surface: 578.574  Positive charged surface: 346.369  Negative charged surface: 232.205  Volume: 273.75
  Hydrophobic surface: 411.033  Hydrophilic surface: 167.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.