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ENAMINE-ZINC00953553

 MMsINC code: MMs01236767
Type: Neutral
Formula: C15H14BrNO6S2
SMILES:   Brc1ccc(NS(=O)(=O)c2sc(C(OC)=O)c(C)c2C(OC)=O)cc1
InChI:   InChI=1/C15H14BrNO6S2/c1-8-11(13(18)22-2)15(24-12(8)14(19)23-3)25(20,21)17-10-6-4-9(16)5-7-10/h4-7,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.314 g/mol  logS: -5.17897  SlogP: 3.19302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191851  Sterimol/B1: 4.00299  Sterimol/B2: 5.79625  Sterimol/B3: 6.47213
  Sterimol/B4: 7.36514  Sterimol/L: 12.7743 
 
 Surface and Volume Properties
  Accessible surface: 612.129  Positive charged surface: 321.857  Negative charged surface: 290.273  Volume: 333.875
  Hydrophobic surface: 481.002  Hydrophilic surface: 131.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.