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PUBCHEM-ZINC06235060

 MMsINC code: MMs03628568
Type: Neutral
Formula: C7H7N5O2S
SMILES:   S(=O)(=O)(Nc1[nH]nnn1)c1ccccc1
InChI:   InChI=1/C7H7N5O2S/c13-15(14,6-4-2-1-3-5-6)10-7-8-11-12-9-7/h1-5H,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=16.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.232 g/mol  logS: -1.59904  SlogP: 0.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185073  Sterimol/B1: 2.74724  Sterimol/B2: 3.14637  Sterimol/B3: 4.60155
  Sterimol/B4: 5.44887  Sterimol/L: 10.7062 
 
 Surface and Volume Properties
  Accessible surface: 380.656  Positive charged surface: 162.029  Negative charged surface: 187.491  Volume: 176.375
  Hydrophobic surface: 205.866  Hydrophilic surface: 174.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03628569
PUBCHEM-ZINC06235060