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PUBCHEM-ZINC02018920

 MMsINC code: MMs02854545
Type: Neutral
Formula: C8H7NO3S
SMILES:   S(C(=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -3.59118  SlogP: 2.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505408  Sterimol/B1: 2.69312  Sterimol/B2: 3.58537  Sterimol/B3: 3.77392
  Sterimol/B4: 3.77628  Sterimol/L: 12.4331 
 
 Surface and Volume Properties
  Accessible surface: 376.273  Positive charged surface: 151.091  Negative charged surface: 225.182  Volume: 166.5
  Hydrophobic surface: 226.352  Hydrophilic surface: 149.921
 
 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.