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CHEMBLOCK-ZINC00087543

 MMsINC code: MMs00495599
Type: Neutral
Formula: C12H7BrO3S
SMILES:   Brc1cc(C=O)c(OC(=O)c2sccc2)cc1
InChI:   InChI=1/C12H7BrO3S/c13-9-3-4-10(8(6-9)7-14)16-12(15)11-2-1-5-17-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.155 g/mol  logS: -4.40211  SlogP: 3.5423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610252  Sterimol/B1: 3.06471  Sterimol/B2: 3.94284  Sterimol/B3: 4.19693
  Sterimol/B4: 5.06395  Sterimol/L: 15.0652 
 
 Surface and Volume Properties
  Accessible surface: 470.326  Positive charged surface: 164.096  Negative charged surface: 306.229  Volume: 233
  Hydrophobic surface: 384.911  Hydrophilic surface: 85.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.