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ENAMINE-ZINC02654620

 MMsINC code: MMs01277900
Type: Ionized
Formula: C13H9N4O5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc2n(O)nnc2cc1
InChI:   InChI=1/C13H10N4O5S/c18-13(19)8-1-3-9(4-2-8)15-23(21,22)10-5-6-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.304 g/mol  logS: -2.66281  SlogP: -0.1671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137172  Sterimol/B1: 2.49091  Sterimol/B2: 3.58383  Sterimol/B3: 4.9902
  Sterimol/B4: 6.02965  Sterimol/L: 14.9318 
 
 Surface and Volume Properties
  Accessible surface: 504.48  Positive charged surface: 194.77  Negative charged surface: 309.71  Volume: 262.75
  Hydrophobic surface: 209.276  Hydrophilic surface: 295.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01277899
ENAMINE-ZINC02654620