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ASINEX-ZINC04847596

 MMsINC code: MMs00377622
Type: Ionized
Formula: C22H26ClN2O2S+
SMILES:   Clc1ccccc1C(=O)c1c2CCCCc2sc1NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C22H25ClN2O2S/c23-17-10-4-2-8-15(17)21(27)20-16-9-3-5-11-18(16)28-22(20)24-19(26)14-25-12-6-1-7-13-25/h2,4,8,10H,1,3,5-7,9,11-14H2,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.981 g/mol  logS: -6.07554  SlogP: 3.51854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637244  Sterimol/B1: 2.32158  Sterimol/B2: 3.28148  Sterimol/B3: 5.46086
  Sterimol/B4: 9.52163  Sterimol/L: 16.9948 
 
 Surface and Volume Properties
  Accessible surface: 664.249  Positive charged surface: 440.908  Negative charged surface: 223.34  Volume: 392.875
  Hydrophobic surface: 593.929  Hydrophilic surface: 70.32
 
 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:


MMs00377621
ASINEX-ZINC04847596