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NCID-ZINC01764317

 MMsINC code: MMs02368941
Type: Ionized
Formula: C6H3Br2O4S-
SMILES:   Brc1cc(S(=O)(=O)[O-])cc(Br)c1O
InChI:   InChI=1/C6H4Br2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.96 g/mol  logS: -3.3253  SlogP: 1.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407945  Sterimol/B1: 2.58145  Sterimol/B2: 3.22367  Sterimol/B3: 4.00116
  Sterimol/B4: 6.05893  Sterimol/L: 9.94072 
 
 Surface and Volume Properties
  Accessible surface: 387.95  Positive charged surface: 59.9238  Negative charged surface: 328.026  Volume: 184.5
  Hydrophobic surface: 243.584  Hydrophilic surface: 144.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02368940
NCID-ZINC01764317