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ACROSORGANICS-ZINC01081253

 MMsINC code: MMs00008514
Type: Neutral
Formula: C3HBrN2O2S
SMILES:   Brc1sc([N+](=O)[O-])cn1
InChI:   InChI=1/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.023 g/mol  logS: -3.04813  SlogP: 1.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.43978e-07  Sterimol/B1: 2.18323  Sterimol/B2: 2.18677  Sterimol/B3: 2.41979
  Sterimol/B4: 4.6231  Sterimol/L: 10.5208 
 
 Surface and Volume Properties
  Accessible surface: 305.425  Positive charged surface: 67.0693  Negative charged surface: 238.356  Volume: 122.5
  Hydrophobic surface: 196.369  Hydrophilic surface: 109.056
 
 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.