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MAYBRIDGE-ZINC00132115

 MMsINC code: MMs02137565
Type: Neutral
Formula: C13H11N3S2
SMILES:   S(c1nc(nc(SC)c1C#N)C)c1ccccc1
InChI:   InChI=1/C13H11N3S2/c1-9-15-12(17-2)11(8-14)13(16-9)18-10-6-4-3-5-7-10/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=23.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.384 g/mol  logS: -5.12014  SlogP: 3.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085984  Sterimol/B1: 2.0263  Sterimol/B2: 3.53697  Sterimol/B3: 3.82964
  Sterimol/B4: 8.56875  Sterimol/L: 14.5609 
 
 Surface and Volume Properties
  Accessible surface: 495.024  Positive charged surface: 262.582  Negative charged surface: 232.442  Volume: 253.125
  Hydrophobic surface: 340.381  Hydrophilic surface: 154.643
 
 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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Ions/Tautomers related molecules: no related molecules available.