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PUBCHEM-ZINC04184737

 MMsINC code: MMs03096888
Type: Neutral
Formula: C8H9N3S2
SMILES:   s1cccc1\C=C\C=N\NC(=S)N
InChI:   InChI=1/C8H9N3S2/c9-8(12)11-10-5-1-3-7-4-2-6-13-7/h1-6H,(H3,9,11,12)/b3-1+,10-5+

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Potential Energy
Epot(MMFF94)=19.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.313 g/mol  logS: -2.88345  SlogP: 1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.70995e-08  Sterimol/B1: 2.33209  Sterimol/B2: 2.33391  Sterimol/B3: 3.46836
  Sterimol/B4: 3.69701  Sterimol/L: 15.8237 
 
 Surface and Volume Properties
  Accessible surface: 429.958  Positive charged surface: 197.013  Negative charged surface: 232.945  Volume: 194.125
  Hydrophobic surface: 238.326  Hydrophilic surface: 191.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.