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ACROSORGANICS-ZINC01080969

 MMsINC code: MMs00008468
Type: Neutral
Formula: C3H3BrN2S
SMILES:   Brc1sc(nc1)N
InChI:   InChI=1/C3H3BrN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.428719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.041 g/mol  logS: -1.97878  SlogP: 1.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.64493e-07  Sterimol/B1: 2.18335  Sterimol/B2: 2.18665  Sterimol/B3: 2.30392
  Sterimol/B4: 4.46661  Sterimol/L: 9.71222 
 
 Surface and Volume Properties
  Accessible surface: 284.027  Positive charged surface: 119.165  Negative charged surface: 164.862  Volume: 115.375
  Hydrophobic surface: 186.368  Hydrophilic surface: 97.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.