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ASINEX-ZINC03012556

 MMsINC code: MMs00283399
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H10N2O6S/c1-9-2-5-11(6-3-9)22(20,21)13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -5.40381  SlogP: 2.64422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164437  Sterimol/B1: 2.51247  Sterimol/B2: 4.47744  Sterimol/B3: 4.51631
  Sterimol/B4: 6.14338  Sterimol/L: 14.6434 
 
 Surface and Volume Properties
  Accessible surface: 482.24  Positive charged surface: 179.642  Negative charged surface: 302.599  Volume: 250.625
  Hydrophobic surface: 299.647  Hydrophilic surface: 182.593
 
 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.