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PUBCHEM-ZINC00334859

 MMsINC code: MMs02657486
Type: Neutral
Formula: C7H6Br2OS
SMILES:   Brc1cc(SC)cc(Br)c1O
InChI:   InChI=1/C7H6Br2OS/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.998 g/mol  logS: -4.22511  SlogP: 3.6391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220791  Sterimol/B1: 2.3499  Sterimol/B2: 2.40382  Sterimol/B3: 4.32444
  Sterimol/B4: 5.21376  Sterimol/L: 11.2883 
 
 Surface and Volume Properties
  Accessible surface: 392.254  Positive charged surface: 115.306  Negative charged surface: 276.948  Volume: 189.125
  Hydrophobic surface: 315.548  Hydrophilic surface: 76.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.