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MAYBRIDGE-ZINC00158778

 MMsINC code: MMs02143622
Type: Tautomer
Formula: C11H9N3S2
SMILES:   s1c2c(ncnc2S)c2c1nc(cc2C)C
InChI:   InChI=1/C11H9N3S2/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=44.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -5.22656  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214312  Sterimol/B1: 2.01817  Sterimol/B2: 2.43419  Sterimol/B3: 2.59348
  Sterimol/B4: 7.09066  Sterimol/L: 12.8519 
 
 Surface and Volume Properties
  Accessible surface: 434.127  Positive charged surface: 243.442  Negative charged surface: 185.399  Volume: 216.5
  Hydrophobic surface: 295.339  Hydrophilic surface: 138.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02143621
MAYBRIDGE-ZINC00158778