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CHEMBLOCK-ZINC01025387

 MMsINC code: MMs00510642
Type: Neutral
Formula: C7H7N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C7H7N5O2S/c8-15(13,14)7-3-1-6(2-4-7)12-5-9-10-11-12/h1-5H,(H2,8,13,14)

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Potential Energy
Epot(MMFF94)=19.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.232 g/mol  logS: -1.27994  SlogP: -0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484672  Sterimol/B1: 2.44278  Sterimol/B2: 2.79242  Sterimol/B3: 3.21467
  Sterimol/B4: 4.89769  Sterimol/L: 12.6817 
 
 Surface and Volume Properties
  Accessible surface: 382.832  Positive charged surface: 155.13  Negative charged surface: 194.352  Volume: 175.75
  Hydrophobic surface: 200.711  Hydrophilic surface: 182.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00510643
CHEMBLOCK-ZINC01025387