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ACROSORGANICS-ZINC00164869

 MMsINC code: MMs00006307
Type: Tautomer
Formula: C6H5BrS
SMILES:   Brc1ccc(S)cc1
InChI:   InChI=1/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.076 g/mol  logS: -3.49325  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266888  Sterimol/B1: 2.421  Sterimol/B2: 2.42825  Sterimol/B3: 2.55523
  Sterimol/B4: 4.82741  Sterimol/L: 10.7403 
 
 Surface and Volume Properties
  Accessible surface: 320.128  Positive charged surface: 109.476  Negative charged surface: 210.652  Volume: 137.25
  Hydrophobic surface: 266.36  Hydrophilic surface: 53.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00006306
ACROSORGANICS-ZINC00164869