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ACROSORGANICS-ZINC01848606

 MMsINC code: MMs00012096
Type: Neutral
Formula: C6H8N2O3S
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1N
InChI:   InChI=1/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=31.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -0.87671  SlogP: -0.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365966  Sterimol/B1: 2.42418  Sterimol/B2: 3.38557  Sterimol/B3: 3.39564
  Sterimol/B4: 4.92266  Sterimol/L: 9.95371 
 
 Surface and Volume Properties
  Accessible surface: 341.618  Positive charged surface: 185.718  Negative charged surface: 155.9  Volume: 146.875
  Hydrophobic surface: 117.386  Hydrophilic surface: 224.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00012097
ACROSORGANICS-ZINC01848606