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NCID-ZINC01735091

 MMsINC code: MMs02357230
Type: Neutral
Formula: C5H5BrN2OS
SMILES:   BrCC(=O)Nc1sccn1
InChI:   InChI=1/C5H5BrN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.078 g/mol  logS: -2.15187  SlogP: 1.4765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155923  Sterimol/B1: 2.37424  Sterimol/B2: 2.37586  Sterimol/B3: 2.92249
  Sterimol/B4: 4.63969  Sterimol/L: 11.954 
 
 Surface and Volume Properties
  Accessible surface: 352.065  Positive charged surface: 158.12  Negative charged surface: 193.945  Volume: 152.125
  Hydrophobic surface: 191.519  Hydrophilic surface: 160.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.