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CHEMSTAR-ZINC00073350

 MMsINC code: MMs01072725
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(=O)(=O)(n1nc(nc1)N)c1ccccc1
InChI:   InChI=1/C8H8N4O2S/c9-8-10-6-12(11-8)15(13,14)7-4-2-1-3-5-7/h1-6H,(H2,9,11)

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Potential Energy
Epot(MMFF94)=33.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -2.24696  SlogP: 0.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142673  Sterimol/B1: 2.26002  Sterimol/B2: 3.36971  Sterimol/B3: 4.73897
  Sterimol/B4: 5.22729  Sterimol/L: 11.9969 
 
 Surface and Volume Properties
  Accessible surface: 400.458  Positive charged surface: 213.194  Negative charged surface: 187.264  Volume: 184.375
  Hydrophobic surface: 218.24  Hydrophilic surface: 182.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.