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ACROSORGANICS-ZINC00050325

 MMsINC code: MMs00003046
Type: Tautomer
Formula: C6H6N4S
SMILES:   S(C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -2.8046  SlogP: 1.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149111  Sterimol/B1: 2.37183  Sterimol/B2: 2.37815  Sterimol/B3: 3.11029
  Sterimol/B4: 5.17157  Sterimol/L: 10.7559 
 
 Surface and Volume Properties
  Accessible surface: 332.744  Positive charged surface: 232.814  Negative charged surface: 99.9298  Volume: 145.375
  Hydrophobic surface: 179.276  Hydrophilic surface: 153.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00003045
ACROSORGANICS-ZINC00050325