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ALFAAESAR-ZINC01103311

 MMsINC code: MMs00021201
Type: Neutral
Formula: C4H2BrNO2S
SMILES:   Brc1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.035 g/mol  logS: -3.54177  SlogP: 2.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.37016e-07  Sterimol/B1: 2.18331  Sterimol/B2: 2.18669  Sterimol/B3: 2.46689
  Sterimol/B4: 4.70012  Sterimol/L: 10.3867 
 
 Surface and Volume Properties
  Accessible surface: 309.767  Positive charged surface: 55.8013  Negative charged surface: 253.965  Volume: 128.125
  Hydrophobic surface: 225.302  Hydrophilic surface: 84.465
 
 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.