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ASINEX-ZINC00825796

 MMsINC code: MMs00182886
Type: Neutral
Formula: C15H14Br2O4S2
SMILES:   BrC(Br)(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H14Br2O4S2/c1-11-3-7-13(8-4-11)22(18,19)15(16,17)23(20,21)14-9-5-12(2)6-10-14/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.213 g/mol  logS: -6.76338  SlogP: 4.37204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961726  Sterimol/B1: 2.11777  Sterimol/B2: 3.76834  Sterimol/B3: 3.77487
  Sterimol/B4: 6.39972  Sterimol/L: 17.0224 
 
 Surface and Volume Properties
  Accessible surface: 567.847  Positive charged surface: 229.513  Negative charged surface: 338.333  Volume: 335.875
  Hydrophobic surface: 377.21  Hydrophilic surface: 190.637
 
 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.