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ASINEX-ZINC02834697

 MMsINC code: MMs00278848
Type: Neutral
Formula: C12H8N2O6S2
SMILES:   S1\C(=C\c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H8N2O6S2/c15-9(16)5-13-11(18)8(22-12(13)21)4-6-2-1-3-7(10(6)17)14(19)20/h1-4,17H,5H2,(H,15,16)/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -4.66207  SlogP: 1.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129253  Sterimol/B1: 2.16935  Sterimol/B2: 2.57707  Sterimol/B3: 5.19895
  Sterimol/B4: 6.40565  Sterimol/L: 14.6916 
 
 Surface and Volume Properties
  Accessible surface: 508.481  Positive charged surface: 207.656  Negative charged surface: 300.825  Volume: 259
  Hydrophobic surface: 168.248  Hydrophilic surface: 340.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00278849
ASINEX-ZINC02834697