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ENAMINE-ZINC03523744

 MMsINC code: MMs01490514
Type: Neutral
Formula: C22H15BrO6S
SMILES:   Brc1cc(OCCOC(=O)c2cc3S(=O)(=O)c4c(cccc4)C(=O)c3cc2)ccc1
InChI:   InChI=1/C22H15BrO6S/c23-15-4-3-5-16(13-15)28-10-11-29-22(25)14-8-9-18-20(12-14)30(26,27)19-7-2-1-6-17(19)21(18)24/h1-9,12-13H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.326 g/mol  logS: -7.09358  SlogP: 4.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288751  Sterimol/B1: 2.72743  Sterimol/B2: 3.37052  Sterimol/B3: 4.36156
  Sterimol/B4: 6.66419  Sterimol/L: 21.3512 
 
 Surface and Volume Properties
  Accessible surface: 698.828  Positive charged surface: 305.826  Negative charged surface: 393.003  Volume: 384.125
  Hydrophobic surface: 559.107  Hydrophilic surface: 139.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.