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ASINEX-ZINC04927134

 MMsINC code: MMs00404918
Type: Ionized
Formula: C16H20ClN4OS+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(=O)Nc2sc(cn2)C)ccc1
InChI:   InChI=1/C16H19ClN4OS/c1-12-10-18-16(23-12)19-15(22)11-20-5-7-21(8-6-20)14-4-2-3-13(17)9-14/h2-4,9-10H,5-8,11H2,1H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.882 g/mol  logS: -3.85011  SlogP: 1.44852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038515  Sterimol/B1: 3.29387  Sterimol/B2: 3.62837  Sterimol/B3: 3.83871
  Sterimol/B4: 5.09005  Sterimol/L: 20.4038 
 
 Surface and Volume Properties
  Accessible surface: 610.581  Positive charged surface: 380.753  Negative charged surface: 229.828  Volume: 326.625
  Hydrophobic surface: 512.542  Hydrophilic surface: 98.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00404917
ASINEX-ZINC04927134