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ALFAAESAR-ZINC00159026

 MMsINC code: MMs00020386
Type: Neutral
Formula: C8H5BrS
SMILES:   Brc1cc2c(scc2)cc1
InChI:   InChI=1/C8H5BrS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.098 g/mol  logS: -3.9757  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.98454e-07  Sterimol/B1: 2.18407  Sterimol/B2: 2.18593  Sterimol/B3: 3.3982
  Sterimol/B4: 4.69056  Sterimol/L: 10.8564 
 
 Surface and Volume Properties
  Accessible surface: 342.277  Positive charged surface: 107.331  Negative charged surface: 229.41  Volume: 158.375
  Hydrophobic surface: 342.277  Hydrophilic surface: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.