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NCID-ZINC01621420

 MMsINC code: MMs02269358
Type: Neutral
Formula: C18H13BrO3S
SMILES:   Brc1cc(ccc1OS(=O)(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H13BrO3S/c19-17-13-15(14-7-3-1-4-8-14)11-12-18(17)22-23(20,21)16-9-5-2-6-10-16/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.269 g/mol  logS: -6.99898  SlogP: 4.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478476  Sterimol/B1: 3.038  Sterimol/B2: 3.63078  Sterimol/B3: 4.11835
  Sterimol/B4: 6.0803  Sterimol/L: 15.4959 
 
 Surface and Volume Properties
  Accessible surface: 529.683  Positive charged surface: 221.713  Negative charged surface: 297.437  Volume: 305.375
  Hydrophobic surface: 460.45  Hydrophilic surface: 69.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.