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ASINEX-ZINC00123446

 MMsINC code: MMs00078794
Type: Neutral
Formula: C14H13N3OS
SMILES:   s1cccc1C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H13N3OS/c18-14(12-6-3-9-19-12)15-8-7-13-16-10-4-1-2-5-11(10)17-13/h1-6,9H,7-8H2,(H,15,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=30.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -3.41857  SlogP: 2.59687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022115  Sterimol/B1: 2.28389  Sterimol/B2: 3.52451  Sterimol/B3: 3.57287
  Sterimol/B4: 3.92066  Sterimol/L: 17.7273 
 
 Surface and Volume Properties
  Accessible surface: 517.844  Positive charged surface: 280.594  Negative charged surface: 237.25  Volume: 251.25
  Hydrophobic surface: 425.749  Hydrophilic surface: 92.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.