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ALFAAESAR-ZINC01688653

 MMsINC code: MMs00021864
Type: Neutral
Formula: C7H4N2O2S
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1
InChI:   InChI=1/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -2.86022  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76268e-07  Sterimol/B1: 2.18314  Sterimol/B2: 2.18686  Sterimol/B3: 2.89493
  Sterimol/B4: 5.12486  Sterimol/L: 11.4088 
 
 Surface and Volume Properties
  Accessible surface: 330.977  Positive charged surface: 136.624  Negative charged surface: 194.354  Volume: 142.25
  Hydrophobic surface: 190.964  Hydrophilic surface: 140.013
 
 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.