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PUBCHEM-ZINC05998869

 MMsINC code: MMs03482900
Type: Neutral
Formula: C15H12N4O4S
SMILES:   S(=O)(=O)(N)c1cc2c([nH]c(O)c2N=NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H12N4O4S/c16-24(22,23)10-6-7-12-11(8-10)13(15(21)17-12)18-19-14(20)9-4-2-1-3-5-9/h1-8,17,21H,(H2,16,22,23)/b19-18+

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Potential Energy
Epot(MMFF94)=59.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.351 g/mol  logS: -4.07485  SlogP: 2.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134315  Sterimol/B1: 2.90045  Sterimol/B2: 3.0867  Sterimol/B3: 4.33705
  Sterimol/B4: 5.16249  Sterimol/L: 17.5638 
 
 Surface and Volume Properties
  Accessible surface: 555.641  Positive charged surface: 268.423  Negative charged surface: 281.342  Volume: 285.875
  Hydrophobic surface: 320.203  Hydrophilic surface: 235.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03482901
PUBCHEM-ZINC05998869