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PUBCHEM-ZINC00421731

 MMsINC code: MMs02680901
Type: Neutral
Formula: C7H7N5OS
SMILES:   S(CC(=O)N)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C7H7N5OS/c8-1-4-2-11-7(12-6(4)10)14-3-5(9)13/h2H,3H2,(H2,9,13)(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=10.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.233 g/mol  logS: -2.57251  SlogP: -0.492116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00676063  Sterimol/B1: 2.37383  Sterimol/B2: 2.37528  Sterimol/B3: 2.56484
  Sterimol/B4: 5.13088  Sterimol/L: 13.8862 
 
 Surface and Volume Properties
  Accessible surface: 400.037  Positive charged surface: 250.537  Negative charged surface: 149.5  Volume: 177.5
  Hydrophobic surface: 83.4257  Hydrophilic surface: 316.6113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.