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PUBCHEM-ZINC01475629

 MMsINC code: MMs02811494
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(CC(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO4S/c1-14-9(11)6-15-8-5-3-2-4-7(8)10(12)13/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -3.60468  SlogP: 1.8599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116528  Sterimol/B1: 2.37538  Sterimol/B2: 2.3767  Sterimol/B3: 4.39719
  Sterimol/B4: 4.86533  Sterimol/L: 13.6414 
 
 Surface and Volume Properties
  Accessible surface: 418.946  Positive charged surface: 228.255  Negative charged surface: 190.69  Volume: 191.375
  Hydrophobic surface: 278.455  Hydrophilic surface: 140.491
 
 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.