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IBS-ZINC00158658

 MMsINC code: MMs01730963
Type: Neutral
Formula: C6H3BrN2S
SMILES:   Brc1c2nsnc2ccc1
InChI:   InChI=1/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.074 g/mol  logS: -2.98502  SlogP: 2.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.1131e-07  Sterimol/B1: 2.18303  Sterimol/B2: 2.18697  Sterimol/B3: 3.22501
  Sterimol/B4: 6.20418  Sterimol/L: 9.29776 
 
 Surface and Volume Properties
  Accessible surface: 319.416  Positive charged surface: 142.872  Negative charged surface: 176.544  Volume: 143
  Hydrophobic surface: 206.813  Hydrophilic surface: 112.603
 
 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.