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ASINEX-ZINC00815188

 MMsINC code: MMs00178227
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccccc1-c1onc(c1)C(=O)Nc1sc(C)c(CC)c1C#N
InChI:   InChI=1/C18H14ClN3O2S/c1-3-11-10(2)25-18(13(11)9-20)21-17(23)15-8-16(24-22-15)12-6-4-5-7-14(12)19/h4-8H,3H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=90.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -6.58863  SlogP: 5.05127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024825  Sterimol/B1: 2.7273  Sterimol/B2: 4.40688  Sterimol/B3: 4.64669
  Sterimol/B4: 5.37657  Sterimol/L: 19.3686 
 
 Surface and Volume Properties
  Accessible surface: 612.12  Positive charged surface: 293.966  Negative charged surface: 318.154  Volume: 326.875
  Hydrophobic surface: 456.255  Hydrophilic surface: 155.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.