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PUBCHEM-ZINC03893832

 MMsINC code: MMs03083584
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O5S/c1-20-10-6-8-11(9-7-10)21(18,19)14-12-4-2-3-5-13(12)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233673  Sterimol/B1: 3.45247  Sterimol/B2: 4.35064  Sterimol/B3: 5.06785
  Sterimol/B4: 6.7803  Sterimol/L: 12.1339 
 
 Surface and Volume Properties
  Accessible surface: 484.529  Positive charged surface: 243.865  Negative charged surface: 240.664  Volume: 255
  Hydrophobic surface: 332.423  Hydrophilic surface: 152.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.