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MAYBRIDGE-ZINC00127855

 MMsINC code: MMs02136667
Type: Neutral
Formula: C12H11N3S2
SMILES:   s1c2c(nc1Sc1c(n[nH]c1C)C)cccc2
InChI:   InChI=1/C12H11N3S2/c1-7-11(8(2)15-14-7)17-12-13-9-5-3-4-6-10(9)16-12/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=43.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -4.57981  SlogP: 3.78744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129348  Sterimol/B1: 2.15716  Sterimol/B2: 3.65552  Sterimol/B3: 4.43893
  Sterimol/B4: 7.19185  Sterimol/L: 13.0744 
 
 Surface and Volume Properties
  Accessible surface: 456.629  Positive charged surface: 247.809  Negative charged surface: 208.82  Volume: 235
  Hydrophobic surface: 369.451  Hydrophilic surface: 87.178
 
 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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Ions/Tautomers related molecules: no related molecules available.