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PUBCHEM-ZINC00967494

 MMsINC code: MMs02746037
Type: Neutral
Formula: C4HBr2NO2S
SMILES:   Brc1c(Br)csc1[N+](=O)[O-]
InChI:   InChI=1/C4HBr2NO2S/c5-2-1-10-4(3(2)6)7(8)9/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.931 g/mol  logS: -4.3209  SlogP: 3.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.14116e-07  Sterimol/B1: 2.1848  Sterimol/B2: 2.1852  Sterimol/B3: 3.04853
  Sterimol/B4: 5.64656  Sterimol/L: 9.7395 
 
 Surface and Volume Properties
  Accessible surface: 331.669  Positive charged surface: 41.8176  Negative charged surface: 289.851  Volume: 152.25
  Hydrophobic surface: 258.375  Hydrophilic surface: 73.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.