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CHEMDIV-ZINC00206387

 MMsINC code: MMs00839695
Type: Neutral
Formula: C13H11N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N)C)-c1ccccc1
InChI:   InChI=1/C13H11N3OS/c1-8-10-7-11(12(14)17)18-13(10)16(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,17)

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Potential Energy
Epot(MMFF94)=69.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -4.52215  SlogP: 2.49432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301217  Sterimol/B1: 2.23804  Sterimol/B2: 2.53212  Sterimol/B3: 2.97277
  Sterimol/B4: 8.51001  Sterimol/L: 13.8189 
 
 Surface and Volume Properties
  Accessible surface: 462.071  Positive charged surface: 232.503  Negative charged surface: 223.891  Volume: 235
  Hydrophobic surface: 344.513  Hydrophilic surface: 117.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.