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PUBCHEM-ZINC00967466

 MMsINC code: MMs02746029
Type: Neutral
Formula: C4H2BrNO2S
SMILES:   Brc1sccc1[N+](=O)[O-]
InChI:   InChI=1/C4H2BrNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.035 g/mol  logS: -3.23051  SlogP: 2.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.01653e-07  Sterimol/B1: 2.18383  Sterimol/B2: 2.18617  Sterimol/B3: 3.09396
  Sterimol/B4: 5.33351  Sterimol/L: 8.94783 
 
 Surface and Volume Properties
  Accessible surface: 301.388  Positive charged surface: 59.2123  Negative charged surface: 242.176  Volume: 127.875
  Hydrophobic surface: 229.905  Hydrophilic surface: 71.483
 
 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.