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PUBCHEM-ZINC05877189

 MMsINC code: MMs03425827
Type: Neutral
Formula: C7H6N4OS3
SMILES:   S1C(C(=O)Nc2sccn2)=C(NC1=S)N
InChI:   InChI=1/C7H6N4OS3/c8-4-3(15-7(13)10-4)5(12)11-6-9-1-2-14-6/h1-2H,8H2,(H,10,13)(H,9,11,12)

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Potential Energy
Epot(MMFF94)=22.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.35 g/mol  logS: -3.45108  SlogP: 0.8307  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.14209e-07  Sterimol/B1: 2.33085  Sterimol/B2: 2.33515  Sterimol/B3: 3.15763
  Sterimol/B4: 5.35747  Sterimol/L: 14.7646 
 
 Surface and Volume Properties
  Accessible surface: 425.988  Positive charged surface: 198.534  Negative charged surface: 227.455  Volume: 199.625
  Hydrophobic surface: 152.618  Hydrophilic surface: 273.37
 
 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.