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NCID-ZINC01735154

 MMsINC code: MMs02357279
Type: Neutral
Formula: C7H7NO4S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC)=O
InChI:   InChI=1/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -3.00198  SlogP: 1.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154292  Sterimol/B1: 2.37479  Sterimol/B2: 2.37605  Sterimol/B3: 3.44884
  Sterimol/B4: 4.91482  Sterimol/L: 13.5556 
 
 Surface and Volume Properties
  Accessible surface: 382.644  Positive charged surface: 170.67  Negative charged surface: 211.974  Volume: 163.625
  Hydrophobic surface: 233.989  Hydrophilic surface: 148.655
 
 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.