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PUBCHEM-ZINC05996480

 MMsINC code: MMs03480500
Type: Neutral
Formula: C6H7N5O2S
SMILES:   S(=O)(=O)(NC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H7N5O2S/c1-7-14(12,13)6-4-5(9-2-8-4)10-3-11-6/h2-3,7H,1H3,(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=26.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.221 g/mol  logS: -1.62118  SlogP: -0.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155788  Sterimol/B1: 2.27622  Sterimol/B2: 3.34623  Sterimol/B3: 4.63151
  Sterimol/B4: 5.95735  Sterimol/L: 9.77825 
 
 Surface and Volume Properties
  Accessible surface: 365.77  Positive charged surface: 269.23  Negative charged surface: 96.5397  Volume: 165.125
  Hydrophobic surface: 168.933  Hydrophilic surface: 196.837
 
 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: no related molecules available.