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PUBCHEM-ZINC03159054

 MMsINC code: MMs03002939
Type: Neutral
Formula: C8H9N3O3S3
SMILES:   s1c2c(nc1SNNCS(O)(=O)=O)cccc2
InChI:   InChI=1/C8H9N3O3S3/c12-17(13,14)5-9-11-16-8-10-6-3-1-2-4-7(6)15-8/h1-4,9,11H,5H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.376 g/mol  logS: -3.0964  SlogP: 0.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255218  Sterimol/B1: 2.66125  Sterimol/B2: 2.6634  Sterimol/B3: 3.86392
  Sterimol/B4: 5.51517  Sterimol/L: 16.2973 
 
 Surface and Volume Properties
  Accessible surface: 487.037  Positive charged surface: 208.223  Negative charged surface: 278.814  Volume: 222
  Hydrophobic surface: 289.571  Hydrophilic surface: 197.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03002940
PUBCHEM-ZINC03159054