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MAYBRIDGE-ZINC00042527

 MMsINC code: MMs02126612
Type: Neutral
Formula: C5H4BrNOS
SMILES:   Brc1cc(sc1)\C=N\O
InChI:   InChI=1/C5H4BrNOS/c6-4-1-5(2-7-8)9-3-4/h1-3,8H/b7-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.063 g/mol  logS: -2.10327  SlogP: 2.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84391e-07  Sterimol/B1: 2.18299  Sterimol/B2: 2.18701  Sterimol/B3: 2.56078
  Sterimol/B4: 4.68634  Sterimol/L: 11.7542 
 
 Surface and Volume Properties
  Accessible surface: 335.03  Positive charged surface: 114.467  Negative charged surface: 220.563  Volume: 140
  Hydrophobic surface: 235.905  Hydrophilic surface: 99.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.