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ASINEX-ZINC00343430

 MMsINC code: MMs00121503
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C7H7NO5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.95385  SlogP: 0.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889262  Sterimol/B1: 2.08232  Sterimol/B2: 4.14158  Sterimol/B3: 4.345
  Sterimol/B4: 4.58563  Sterimol/L: 11.1865 
 
 Surface and Volume Properties
  Accessible surface: 362.465  Positive charged surface: 149.872  Negative charged surface: 212.593  Volume: 164.75
  Hydrophobic surface: 176.111  Hydrophilic surface: 186.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.