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ASINEX-ZINC03185213

 MMsINC code: MMs00287821
Type: Neutral
Formula: C16H10N2O6S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(cc1)cccc
2
InChI:   InChI=1/C16H10N2O6S/c19-17(20)13-6-8-16(15(10-13)18(21)22)25(23,24)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.33 g/mol  logS: -6.80777  SlogP: 3.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135233  Sterimol/B1: 2.72572  Sterimol/B2: 4.32243  Sterimol/B3: 4.49565
  Sterimol/B4: 5.90949  Sterimol/L: 15.4791 
 
 Surface and Volume Properties
  Accessible surface: 519.903  Positive charged surface: 180.356  Negative charged surface: 328.363  Volume: 280.875
  Hydrophobic surface: 337.498  Hydrophilic surface: 182.405
 
 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.