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CHEMBLOCK-ZINC01438795

 MMsINC code: MMs00525922
Type: Neutral
Formula: C7H7NO4S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H7NO4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -2.3158  SlogP: 0.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102029  Sterimol/B1: 2.07409  Sterimol/B2: 3.94548  Sterimol/B3: 4.13997
  Sterimol/B4: 4.91203  Sterimol/L: 11.2379 
 
 Surface and Volume Properties
  Accessible surface: 351.446  Positive charged surface: 132.23  Negative charged surface: 219.215  Volume: 158.625
  Hydrophobic surface: 202.398  Hydrophilic surface: 149.048
 
 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.