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PUBCHEM-ZINC05616325

 MMsINC code: MMs03325503
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S1(=O)(=O)CC(Nc2cc([N+](=O)[O-])ccc2)C(O)C1
InChI:   InChI=1/C10H12N2O5S/c13-10-6-18(16,17)5-9(10)11-7-2-1-3-8(4-7)12(14)15/h1-4,9-11,13H,5-6H2/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -2.02904  SlogP: 0.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126705  Sterimol/B1: 2.51514  Sterimol/B2: 3.36054  Sterimol/B3: 4.95729
  Sterimol/B4: 6.14537  Sterimol/L: 13.5903 
 
 Surface and Volume Properties
  Accessible surface: 448.712  Positive charged surface: 206.003  Negative charged surface: 242.709  Volume: 218.75
  Hydrophobic surface: 234.493  Hydrophilic surface: 214.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.