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CHEMBRIDGE-ZINC04141220

 MMsINC code: MMs00763202
Type: Neutral
Formula: C13H9N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)\C=C\c1cc2OCOc2cc1
InChI:   InChI=1/C13H9N3O5S/c17-11(15-13-14-6-12(22-13)16(18)19)4-2-8-1-3-9-10(5-8)21-7-20-9/h1-6H,7H2,(H,14,15,17)/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.297 g/mol  logS: -4.38865  SlogP: 2.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028717  Sterimol/B1: 2.17167  Sterimol/B2: 2.87039  Sterimol/B3: 2.93701
  Sterimol/B4: 4.85272  Sterimol/L: 19.4386 
 
 Surface and Volume Properties
  Accessible surface: 523.844  Positive charged surface: 262.078  Negative charged surface: 261.766  Volume: 255.375
  Hydrophobic surface: 314.547  Hydrophilic surface: 209.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.