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ASINEX-ZINC04998096

 MMsINC code: MMs00427447
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1ccccc1-c1nc(on1)C(NC(=O)c1sccc1)C
InChI:   InChI=1/C15H12ClN3O2S/c1-9(17-14(20)12-7-4-8-22-12)15-18-13(19-21-15)10-5-2-3-6-11(10)16/h2-9H,1H3,(H,17,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -5.96593  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618153  Sterimol/B1: 2.19542  Sterimol/B2: 2.46757  Sterimol/B3: 5.25459
  Sterimol/B4: 6.97801  Sterimol/L: 17.7687 
 
 Surface and Volume Properties
  Accessible surface: 560.117  Positive charged surface: 247.403  Negative charged surface: 312.713  Volume: 287.375
  Hydrophobic surface: 460.972  Hydrophilic surface: 99.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.