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PUBCHEM-ZINC00690349

 MMsINC code: MMs02728449
Type: Neutral
Formula: C6H3Br3O2S
SMILES:   Brc1c(Br)c(Br)sc1C(OC)=O
InChI:   InChI=1/C6H3Br3O2S/c1-11-6(10)4-2(7)3(8)5(9)12-4/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.866 g/mol  logS: -5.15571  SlogP: 3.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139933  Sterimol/B1: 2.37413  Sterimol/B2: 2.37499  Sterimol/B3: 3.97904
  Sterimol/B4: 5.21936  Sterimol/L: 11.8628 
 
 Surface and Volume Properties
  Accessible surface: 413.531  Positive charged surface: 120.961  Negative charged surface: 292.569  Volume: 204.5
  Hydrophobic surface: 381.512  Hydrophilic surface: 32.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.