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CHEMBRIDGE-ZINC04811254

 MMsINC code: MMs00789784
Type: Neutral
Formula: C13H7N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)C1=Cc2c(OC1=O)cccc2
InChI:   InChI=1/C13H7N3O5S/c17-11(15-13-14-6-10(22-13)16(19)20)8-5-7-3-1-2-4-9(7)21-12(8)18/h1-6H,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.281 g/mol  logS: -5.34988  SlogP: 1.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156165  Sterimol/B1: 2.20468  Sterimol/B2: 2.43734  Sterimol/B3: 2.97468
  Sterimol/B4: 5.03453  Sterimol/L: 17.6394 
 
 Surface and Volume Properties
  Accessible surface: 501.26  Positive charged surface: 221.013  Negative charged surface: 280.246  Volume: 248.375
  Hydrophobic surface: 303.064  Hydrophilic surface: 198.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.