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NCID-ZINC04822945

 MMsINC code: MMs02409806
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(O)(=O)(=O)CNc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C13H13N3O3S/c17-20(18,19)10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18,19)/b16-15+

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Potential Energy
Epot(MMFF94)=90.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -2.80019  SlogP: 2.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217622  Sterimol/B1: 3.0308  Sterimol/B2: 3.19102  Sterimol/B3: 3.57262
  Sterimol/B4: 5.01668  Sterimol/L: 16.9482 
 
 Surface and Volume Properties
  Accessible surface: 521.872  Positive charged surface: 265.134  Negative charged surface: 256.738  Volume: 255.125
  Hydrophobic surface: 374.773  Hydrophilic surface: 147.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02409807
NCID-ZINC04822945