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ASINEX-ZINC02177756

 MMsINC code: MMs00264476
Type: Ionized
Formula: C8H4N3O3S2-
SMILES:   S1c2c(-n3c1nnc3S(=O)(=O)[O-])cccc2
InChI:   InChI=1/C8H5N3O3S2/c12-16(13,14)8-10-9-7-11(8)5-3-1-2-4-6(5)15-7/h1-4H,(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.27 g/mol  logS: -3.63037  SlogP: 0.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267894  Sterimol/B1: 2.52999  Sterimol/B2: 3.04733  Sterimol/B3: 3.04771
  Sterimol/B4: 6.50579  Sterimol/L: 11.6638 
 
 Surface and Volume Properties
  Accessible surface: 376.902  Positive charged surface: 107.169  Negative charged surface: 269.733  Volume: 186.875
  Hydrophobic surface: 206.967  Hydrophilic surface: 169.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00264475
ASINEX-ZINC02177756