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ASINEX-ZINC04719565

 MMsINC code: MMs00365416
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccccc1CC1S\C(\NC1=O)=N\N=C/c1ccc(OC)cc1
InChI:   InChI=1/C18H16ClN3O2S/c1-24-14-8-6-12(7-9-14)11-20-22-18-21-17(23)16(25-18)10-13-4-2-3-5-15(13)19/h2-9,11,16H,10H2,1H3,(H,21,22,23)/b20-11-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=136.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.06305  SlogP: 3.51277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132244  Sterimol/B1: 2.80153  Sterimol/B2: 2.85193  Sterimol/B3: 3.36357
  Sterimol/B4: 7.90547  Sterimol/L: 17.7474 
 
 Surface and Volume Properties
  Accessible surface: 603.368  Positive charged surface: 354.01  Negative charged surface: 249.358  Volume: 331.125
  Hydrophobic surface: 458.872  Hydrophilic surface: 144.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.