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ASINEX-ZINC00822247

MMsINC code: MMs00181478

Type: Neutral
Formula: C17H13ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc(C)c(CC)c1C#N)cccc2
InChI:   InChI=1/C17H13ClN2OS2/c1-3-10-9(2)22-17(12(10)8-19)20-16(21)15-14(18)11-6-4-5-7-13(11)23-15/h4-7H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=65.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.889 g/mol  logS: -7.04753  SlogP: 5.61097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140339  Sterimol/B1: 2.06712  Sterimol/B2: 3.65337  Sterimol/B3: 4.05791
  Sterimol/B4: 6.09259  Sterimol/L: 17.4423 
 
 Surface and Volume Properties
  Accessible surface: 572.911  Positive charged surface: 259.959  Negative charged surface: 307.773  Volume: 315.75
  Hydrophobic surface: 462.349  Hydrophilic surface: 110.562
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.