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CHEMBLOCK-ZINC00074497

 MMsINC code: MMs00493968
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)N)cccc2
InChI:   InChI=1/C16H14ClN3OS/c17-12-6-2-1-5-11(12)9-20-14-8-4-3-7-13(14)19-16(20)22-10-15(18)21/h1-8H,9-10H2,(H2,18,21)

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Potential Energy
Epot(MMFF94)=63.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -6.10248  SlogP: 3.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996123  Sterimol/B1: 2.45437  Sterimol/B2: 2.74885  Sterimol/B3: 4.37374
  Sterimol/B4: 10.0475  Sterimol/L: 13.8741 
 
 Surface and Volume Properties
  Accessible surface: 533.715  Positive charged surface: 296.076  Negative charged surface: 237.64  Volume: 295.5
  Hydrophobic surface: 374.878  Hydrophilic surface: 158.837
 
 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.