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NCID-ZINC04522180

 MMsINC code: MMs02389002
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C13H12N2O5S/c1-20-10-7-8-12(13(9-10)15(16)17)14-21(18,19)11-5-3-2-4-6-11/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4274 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: 0.21125  Sterimol/B1: 3.34639  Sterimol/B2: 4.01885  Sterimol/B3: 4.80521
  Sterimol/B4: 6.71191  Sterimol/L: 13.0949 
 
 Surface and Volume Properties
  Accessible surface: 478.23  Positive charged surface: 243.729  Negative charged surface: 234.501  Volume: 253.875
  Hydrophobic surface: 327.149  Hydrophilic surface: 151.081
 
 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.