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KEYORGANICS-ZINC02571002

 MMsINC code: MMs02110891
Type: Neutral
Formula: C16H15FO3S3
SMILES:   S1CCCSC1c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C16H15FO3S3/c17-13-4-8-15(9-5-13)23(18,19)20-14-6-2-12(3-7-14)16-21-10-1-11-22-16/h2-9,16H,1,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -5.96585  SlogP: 4.5576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642221  Sterimol/B1: 2.82177  Sterimol/B2: 3.11744  Sterimol/B3: 4.01448
  Sterimol/B4: 7.80439  Sterimol/L: 15.0018 
 
 Surface and Volume Properties
  Accessible surface: 551.776  Positive charged surface: 282.98  Negative charged surface: 268.797  Volume: 307.5
  Hydrophobic surface: 417.316  Hydrophilic surface: 134.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.