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PUBCHEM-ZINC01752253

 MMsINC code: MMs02820002
Type: Neutral
Formula: C7H7N5OS2
SMILES:   s1cc(nc1Nc1nc(sc1)N)C(=O)N
InChI:   InChI=1/C7H7N5OS2/c8-5(13)3-1-15-7(10-3)12-4-2-14-6(9)11-4/h1-2H,(H2,8,13)(H2,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=4.25071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.299 g/mol  logS: -2.38512  SlogP: 1.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000436748  Sterimol/B1: 2.24012  Sterimol/B2: 2.33168  Sterimol/B3: 2.46833
  Sterimol/B4: 6.23099  Sterimol/L: 13.4314 
 
 Surface and Volume Properties
  Accessible surface: 410.802  Positive charged surface: 223.618  Negative charged surface: 187.184  Volume: 190.625
  Hydrophobic surface: 168.224  Hydrophilic surface: 242.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.