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PUBCHEM-ZINC01613619

 MMsINC code: MMs02816294
Type: Neutral
Formula: C6H6N4OS
SMILES:   S=C1NC(=O)Nc2ncn(c12)C
InChI:   InChI=1/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.207 g/mol  logS: -2.15359  SlogP: 0.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187445  Sterimol/B1: 2.33513  Sterimol/B2: 2.51316  Sterimol/B3: 4.40117
  Sterimol/B4: 4.63465  Sterimol/L: 10.4905 
 
 Surface and Volume Properties
  Accessible surface: 329.906  Positive charged surface: 205.157  Negative charged surface: 124.749  Volume: 148
  Hydrophobic surface: 115.951  Hydrophilic surface: 213.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.