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NCID-ZINC01760487

 MMsINC code: MMs02366998
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)C)c1cc([N+](=O)[O-])c(cc1)
C
InChI:   InChI=1/C14H12N2O6S/c1-9-3-5-11(7-13(9)15(17)18)23(21,22)12-6-4-10(2)14(8-12)16(19)20/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -5.25083  SlogP: 2.95264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129788  Sterimol/B1: 2.16983  Sterimol/B2: 4.05707  Sterimol/B3: 5.46125
  Sterimol/B4: 6.06974  Sterimol/L: 14.3798 
 
 Surface and Volume Properties
  Accessible surface: 524.346  Positive charged surface: 195.161  Negative charged surface: 329.185  Volume: 273.375
  Hydrophobic surface: 320.672  Hydrophilic surface: 203.674
 
 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.