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ENAMINE-ZINC03297023

 MMsINC code: MMs01356493
Type: Neutral
Formula: C19H14BrNO5S2
SMILES:   Brc1ccccc1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1sccc1
InChI:   InChI=1/C19H14BrNO5S2/c20-15-8-3-1-6-13(15)17(22)12-26-19(23)14-7-2-4-9-16(14)21-28(24,25)18-10-5-11-27-18/h1-11,21H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.359 g/mol  logS: -6.5831  SlogP: 4.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908158  Sterimol/B1: 2.38138  Sterimol/B2: 4.36616  Sterimol/B3: 4.83156
  Sterimol/B4: 8.67031  Sterimol/L: 16.8778 
 
 Surface and Volume Properties
  Accessible surface: 659.027  Positive charged surface: 283.412  Negative charged surface: 375.615  Volume: 368.75
  Hydrophobic surface: 539.249  Hydrophilic surface: 119.778
 
 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.