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ALFAAESAR-ZINC00054928

 MMsINC code: MMs00019312
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -2.47627  SlogP: 1.30672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883468  Sterimol/B1: 2.64019  Sterimol/B2: 3.40235  Sterimol/B3: 3.56726
  Sterimol/B4: 5.46568  Sterimol/L: 11.2306 
 
 Surface and Volume Properties
  Accessible surface: 380.345  Positive charged surface: 159.136  Negative charged surface: 221.21  Volume: 174.375
  Hydrophobic surface: 241.351  Hydrophilic surface: 138.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.