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NCID-ZINC01729094

 MMsINC code: MMs02352259
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C8H9NO4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -2.25984  SlogP: 1.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626477  Sterimol/B1: 3.04264  Sterimol/B2: 3.06586  Sterimol/B3: 3.61784
  Sterimol/B4: 3.61844  Sterimol/L: 12.8508 
 
 Surface and Volume Properties
  Accessible surface: 382.122  Positive charged surface: 164.376  Negative charged surface: 217.746  Volume: 176.875
  Hydrophobic surface: 239.545  Hydrophilic surface: 142.577
 
 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.