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CHEMDIV-ZINC06767743

 MMsINC code: MMs01017342
Type: Ionized
Formula: C19H23ClN5OS+
SMILES:   Clc1ccccc1COc1ccc(cc1)C[NH2+]CCCSc1nnnn1C
InChI:   InChI=1/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-15-7-9-17(10-8-15)26-14-16-5-2-3-6-18(16)20/h2-3,5-10,21H,4,11-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -5.1174  SlogP: 3.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335786  Sterimol/B1: 1.99567  Sterimol/B2: 3.85522  Sterimol/B3: 5.10684
  Sterimol/B4: 6.81598  Sterimol/L: 24.1438 
 
 Surface and Volume Properties
  Accessible surface: 723.591  Positive charged surface: 417.073  Negative charged surface: 272.031  Volume: 381.875
  Hydrophobic surface: 604.617  Hydrophilic surface: 118.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01017341
CHEMDIV-ZINC06767743