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PUBCHEM-ZINC03048165

 MMsINC code: MMs02985920
Type: Neutral
Formula: C20H14N4O6S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC=2c3c(C(=O)C=2C(=O)C)c([N+](=O)[O-]
)ccc3)cc1
InChI:   InChI=1/C20H14N4O6S2/c1-11(25)16-18(14-3-2-4-15(24(27)28)17(14)19(16)26)22-12-5-7-13(8-6-12)32(29,30)23-20-21-9-10-31-20/h2-10,22H,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.486 g/mol  logS: -6.2461  SlogP: 3.4606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225584  Sterimol/B1: 2.40317  Sterimol/B2: 4.53694  Sterimol/B3: 5.94779
  Sterimol/B4: 9.53269  Sterimol/L: 15.0989 
 
 Surface and Volume Properties
  Accessible surface: 655.927  Positive charged surface: 326.035  Negative charged surface: 329.892  Volume: 374.125
  Hydrophobic surface: 396.019  Hydrophilic surface: 259.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.