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APOLLO-ZINC00158623

 MMsINC code: MMs00044997
Type: Neutral
Formula: C9H6BrNOS
SMILES:   BrCC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C9H6BrNOS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.123 g/mol  logS: -3.30025  SlogP: 2.8739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00926735  Sterimol/B1: 2.37359  Sterimol/B2: 2.37652  Sterimol/B3: 3.22584
  Sterimol/B4: 4.68018  Sterimol/L: 13.5377 
 
 Surface and Volume Properties
  Accessible surface: 401.013  Positive charged surface: 156.193  Negative charged surface: 244.821  Volume: 189.625
  Hydrophobic surface: 240.286  Hydrophilic surface: 160.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.