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AURORAFEINCHEMIE-ZINC04772734

 MMsINC code: MMs00470829
Type: Neutral
Formula: C14H28O4S3
SMILES:   S(=O)(CCCCC)C1CS(=O)(=O)CC1S(=O)CCCCC
InChI:   InChI=1/C14H28O4S3/c1-3-5-7-9-19(15)13-11-21(17,18)12-14(13)20(16)10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-,19+,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.572 g/mol  logS: -3.49069  SlogP: 2.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258062  Sterimol/B1: 2.67543  Sterimol/B2: 2.79622  Sterimol/B3: 3.76392
  Sterimol/B4: 8.0646  Sterimol/L: 20.6106 
 
 Surface and Volume Properties
  Accessible surface: 630.089  Positive charged surface: 434.417  Negative charged surface: 195.672  Volume: 327.75
  Hydrophobic surface: 467.304  Hydrophilic surface: 162.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.