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APOLLO-ZINC00158624

 MMsINC code: MMs00044998
Type: Neutral
Formula: C8H6BrNS
SMILES:   BrCc1sc2c(n1)cccc2
InChI:   InChI=1/C8H6BrNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.113 g/mol  logS: -2.9689  SlogP: 3.4576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0331773  Sterimol/B1: 2.29393  Sterimol/B2: 3.07909  Sterimol/B3: 3.79939
  Sterimol/B4: 4.77999  Sterimol/L: 11.5918 
 
 Surface and Volume Properties
  Accessible surface: 371.688  Positive charged surface: 149.301  Negative charged surface: 222.387  Volume: 170.75
  Hydrophobic surface: 249.413  Hydrophilic surface: 122.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.