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PUBCHEM-ZINC04198751

 MMsINC code: MMs03098310
Type: Neutral
Formula: C4H4BrNS
SMILES:   Brc1nc(sc1)C
InChI:   InChI=1/C4H4BrNS/c1-3-6-4(5)2-7-3/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.053 g/mol  logS: -1.64845  SlogP: 2.21402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356441  Sterimol/B1: 2.1901  Sterimol/B2: 2.5119  Sterimol/B3: 3.84716
  Sterimol/B4: 3.89506  Sterimol/L: 9.17465 
 
 Surface and Volume Properties
  Accessible surface: 295.858  Positive charged surface: 94.977  Negative charged surface: 200.881  Volume: 121
  Hydrophobic surface: 278.113  Hydrophilic surface: 17.745
 
 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.