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VITASM-ZINC04676931

 MMsINC code: MMs03955322
Type: Ionized
Formula: C16H10N3O5S-
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11N3O5S/c20-14-7-10(3-6-12(14)15(21)22)17-16-18-13(8-25-16)9-1-4-11(5-2-9)19(23)24/h1-8,20H,(H,17,18)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.338 g/mol  logS: -5.52988  SlogP: 2.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00851315  Sterimol/B1: 2.552  Sterimol/B2: 3.04506  Sterimol/B3: 3.08293
  Sterimol/B4: 5.09374  Sterimol/L: 19.6756 
 
 Surface and Volume Properties
  Accessible surface: 556.417  Positive charged surface: 225.526  Negative charged surface: 330.891  Volume: 293.875
  Hydrophobic surface: 322.902  Hydrophilic surface: 233.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03955321
VITASM-ZINC04676931