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PUBCHEM-ZINC01282351

 MMsINC code: MMs02793366
Type: Neutral
Formula: C11H11N5O2S
SMILES:   S(CC(=O)NNc1ccccc1)C1=NC(=O)C=NN1
InChI:   InChI=1/C11H11N5O2S/c17-9-6-12-16-11(13-9)19-7-10(18)15-14-8-4-2-1-3-5-8/h1-6,14H,7H2,(H,15,18)(H,13,16,17)

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Potential Energy
Epot(MMFF94)=83.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.308 g/mol  logS: -3.37483  SlogP: 0.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273183  Sterimol/B1: 2.37206  Sterimol/B2: 2.37804  Sterimol/B3: 3.40795
  Sterimol/B4: 5.21078  Sterimol/L: 17.0205 
 
 Surface and Volume Properties
  Accessible surface: 499.66  Positive charged surface: 272.951  Negative charged surface: 226.709  Volume: 240.5
  Hydrophobic surface: 248.683  Hydrophilic surface: 250.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.