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NCID-ZINC01641233

 MMsINC code: MMs02283235
Type: Neutral
Formula: C8H5BrS
SMILES:   Brc1sc2c(c1)cccc2
InChI:   InChI=1/C8H5BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.098 g/mol  logS: -4.28696  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.62898e-07  Sterimol/B1: 2.18352  Sterimol/B2: 2.18648  Sterimol/B3: 2.99294
  Sterimol/B4: 4.93494  Sterimol/L: 11.3932 
 
 Surface and Volume Properties
  Accessible surface: 348.462  Positive charged surface: 110.299  Negative charged surface: 232.628  Volume: 158.5
  Hydrophobic surface: 348.462  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.