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NCID-ZINC01756180

 MMsINC code: MMs02364720
Type: Neutral
Formula: C3HBr2NS
SMILES:   Brc1sc(Br)nc1
InChI:   InChI=1/C3HBr2NS/c4-2-1-6-3(5)7-2/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.922 g/mol  logS: -3.34829  SlogP: 2.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.32414e-07  Sterimol/B1: 2.1826  Sterimol/B2: 2.1874  Sterimol/B3: 2.32841
  Sterimol/B4: 4.5011  Sterimol/L: 10.4672 
 
 Surface and Volume Properties
  Accessible surface: 307.313  Positive charged surface: 55.6251  Negative charged surface: 251.687  Volume: 132
  Hydrophobic surface: 285.257  Hydrophilic surface: 22.056
 
 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.