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ACROSORGANICS-ZINC04095849

 MMsINC code: MMs00016576
Type: Neutral
Formula: C5H3N4S-
SMILES:   [S-]c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.173 g/mol  logS: -2.93498  SlogP: 0.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37321e-08  Sterimol/B1: 2.34782  Sterimol/B2: 2.34818  Sterimol/B3: 3.82333
  Sterimol/B4: 4.86846  Sterimol/L: 9.01981 
 
 Surface and Volume Properties
  Accessible surface: 297.656  Positive charged surface: 171.227  Negative charged surface: 126.429  Volume: 124.875
  Hydrophobic surface: 95.4307  Hydrophilic surface: 202.2253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs00016577
ACROSORGANICS-ZINC04095849