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CHEMDIV-ZINC06767741

 MMsINC code: MMs01017340
Type: Ionized
Formula: C19H23ClN5OS+
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)C[NH2+]CCCSc1nnnn1C
InChI:   InChI=1/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-2-11-21-13-15-5-9-18(10-6-15)26-14-16-3-7-17(20)8-4-16/h3-10,21H,2,11-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6841 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: 0.0216716  Sterimol/B1: 2.34482  Sterimol/B2: 3.127  Sterimol/B3: 4.15755
  Sterimol/B4: 6.81486  Sterimol/L: 24.9972 
 
 Surface and Volume Properties
  Accessible surface: 737.859  Positive charged surface: 423.002  Negative charged surface: 280.086  Volume: 381.75
  Hydrophobic surface: 615.336  Hydrophilic surface: 122.523
 
 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:


MMs01017339
CHEMDIV-ZINC06767741