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PUBCHEM-ZINC04198752

 MMsINC code: MMs03098311
Type: Neutral
Formula: C4H2BrNOS
SMILES:   Brc1nc(sc1)C=O
InChI:   InChI=1/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.036 g/mol  logS: -1.49409  SlogP: 1.7181  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.17487e-07  Sterimol/B1: 2.18461  Sterimol/B2: 2.18539  Sterimol/B3: 2.96671
  Sterimol/B4: 4.72007  Sterimol/L: 9.69794 
 
 Surface and Volume Properties
  Accessible surface: 299.073  Positive charged surface: 89.2404  Negative charged surface: 209.833  Volume: 122.625
  Hydrophobic surface: 205.058  Hydrophilic surface: 94.015
 
 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.