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ASINEX-ZINC02177756

 MMsINC code: MMs00264475
Type: Neutral
Formula: C8H5N3O3S2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -3.55885  SlogP: 0.4129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251454  Sterimol/B1: 2.50322  Sterimol/B2: 2.55802  Sterimol/B3: 3.29742
  Sterimol/B4: 6.59882  Sterimol/L: 11.4805 
 
 Surface and Volume Properties
  Accessible surface: 386.756  Positive charged surface: 130.906  Negative charged surface: 255.85  Volume: 185.75
  Hydrophobic surface: 208.458  Hydrophilic surface: 178.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00264476
ASINEX-ZINC02177756