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PUBCHEM-ZINC05532591

 MMsINC code: MMs03300359
Type: Neutral
Formula: C13H10N4O4S
SMILES:   S(O)(=O)(=O)c1cc(O)c(N=Nc2[nH]ccn2)c2c1cccc2
InChI:   InChI=1/C13H10N4O4S/c18-10-7-11(22(19,20)21)8-3-1-2-4-9(8)12(10)16-17-13-14-5-6-15-13/h1-7,18H,(H,14,15)(H,19,20,21)/b17-16+

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Potential Energy
Epot(MMFF94)=70.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.313 g/mol  logS: -4.04964  SlogP: 2.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973844  Sterimol/B1: 2.46774  Sterimol/B2: 2.94285  Sterimol/B3: 3.35885
  Sterimol/B4: 7.32266  Sterimol/L: 15.1471 
 
 Surface and Volume Properties
  Accessible surface: 512.209  Positive charged surface: 272.851  Negative charged surface: 228.287  Volume: 255.375
  Hydrophobic surface: 277.948  Hydrophilic surface: 234.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03300360
PUBCHEM-ZINC05532591