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CHEMDIV-ZINC06919215

 MMsINC code: MMs01062772
Type: Ionized
Formula: C12H8BrO4S-
SMILES:   Brc1ccc(S(=O)Cc2oc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C12H9BrO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-6H,7H2,(H,14,15)/p-1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.162 g/mol  logS: -4.66768  SlogP: 1.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025149  Sterimol/B1: 2.81061  Sterimol/B2: 3.0216  Sterimol/B3: 3.24402
  Sterimol/B4: 5.66933  Sterimol/L: 16.5334 
 
 Surface and Volume Properties
  Accessible surface: 491.505  Positive charged surface: 186.541  Negative charged surface: 304.964  Volume: 244.125
  Hydrophobic surface: 333.943  Hydrophilic surface: 157.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01062771
CHEMDIV-ZINC06919215