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AURORAFEINCHEMIE-ZINC06733862

 MMsINC code: MMs00480580
Type: Neutral
Formula: C14H28O6S3
SMILES:   S(=O)(=O)(CCCCC)C1CS(=O)(=O)CC1S(=O)(=O)CCCCC
InChI:   InChI=1/C14H28O6S3/c1-3-5-7-9-22(17,18)13-11-21(15,16)12-14(13)23(19,20)10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.53294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.57 g/mol  logS: -3.19173  SlogP: 1.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330218  Sterimol/B1: 2.59724  Sterimol/B2: 3.56114  Sterimol/B3: 3.99643
  Sterimol/B4: 8.29949  Sterimol/L: 20.4094 
 
 Surface and Volume Properties
  Accessible surface: 633.879  Positive charged surface: 395.417  Negative charged surface: 238.461  Volume: 338.75
  Hydrophobic surface: 428.427  Hydrophilic surface: 205.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.