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CHEMBLOCK-ZINC00080328

 MMsINC code: MMs00494613
Type: Tautomer
Formula: C11H9N3S2
SMILES:   s1cc(nc1)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H9N3S2/c1-2-4-10-9(3-1)13-11(14-10)16-6-8-5-15-7-12-8/h1-5,7H,6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=27.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -4.21817  SlogP: 3.5781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368534  Sterimol/B1: 3.15015  Sterimol/B2: 3.71684  Sterimol/B3: 3.77216
  Sterimol/B4: 4.15244  Sterimol/L: 15.6043 
 
 Surface and Volume Properties
  Accessible surface: 460.692  Positive charged surface: 244.847  Negative charged surface: 215.845  Volume: 219.25
  Hydrophobic surface: 320.3  Hydrophilic surface: 140.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00494612
CHEMBLOCK-ZINC00080328