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PUBCHEM-ZINC04662689

 MMsINC code: MMs03149221
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1CO)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H12N2O5S/c16-9-10-4-1-2-7-13(10)14-21(19,20)12-6-3-5-11(8-12)15(17)18/h1-8,14,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.60797  SlogP: 2.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306231  Sterimol/B1: 2.56742  Sterimol/B2: 3.31327  Sterimol/B3: 5.23345
  Sterimol/B4: 6.71384  Sterimol/L: 11.2273 
 
 Surface and Volume Properties
  Accessible surface: 477.651  Positive charged surface: 225.466  Negative charged surface: 252.185  Volume: 252.625
  Hydrophobic surface: 271.84  Hydrophilic surface: 205.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.