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ASINEX-ZINC00803450

 MMsINC code: MMs00171404
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1ncccc1C(=O)Nc1cc(ccc1C)-c1sc2c(n1)cccc2
InChI:   InChI=1/C20H14ClN3OS/c1-12-8-9-13(20-24-15-6-2-3-7-17(15)26-20)11-16(12)23-19(25)14-5-4-10-22-18(14)21/h2-11H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=103.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -6.67352  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953871  Sterimol/B1: 2.39231  Sterimol/B2: 2.74748  Sterimol/B3: 3.2229
  Sterimol/B4: 9.02174  Sterimol/L: 18.1174 
 
 Surface and Volume Properties
  Accessible surface: 613.9  Positive charged surface: 317.059  Negative charged surface: 296.84  Volume: 337.625
  Hydrophobic surface: 546.119  Hydrophilic surface: 67.781
 
 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.