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ASINEX-ZINC03204789

 MMsINC code: MMs00288097
Type: Neutral
Formula: C12H8N2O7S
SMILES:   S(Oc1ccccc1[N+](=O)[O-])(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O7S/c15-13(16)9-5-7-10(8-6-9)22(19,20)21-12-4-2-1-3-11(12)14(17)18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.269 g/mol  logS: -5.06267  SlogP: 2.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11308  Sterimol/B1: 2.56695  Sterimol/B2: 3.49297  Sterimol/B3: 3.59323
  Sterimol/B4: 7.02527  Sterimol/L: 13.5821 
 
 Surface and Volume Properties
  Accessible surface: 450.882  Positive charged surface: 163.179  Negative charged surface: 287.704  Volume: 240.25
  Hydrophobic surface: 255.846  Hydrophilic surface: 195.036
 
 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.