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CHEMDIV-ZINC06767738

 MMsINC code: MMs01017336
Type: Ionized
Formula: C19H23ClN5OS+
SMILES:   Clc1ccc(cc1)COc1ccccc1C[NH2+]CCCSc1nnnn1C
InChI:   InChI=1/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=42.7114 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: 0.0589222  Sterimol/B1: 2.52406  Sterimol/B2: 4.97171  Sterimol/B3: 5.0379
  Sterimol/B4: 5.11674  Sterimol/L: 18.1025 
 
 Surface and Volume Properties
  Accessible surface: 643.467  Positive charged surface: 388.354  Negative charged surface: 220.907  Volume: 381.125
  Hydrophobic surface: 547.831  Hydrophilic surface: 95.636
 
 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:


MMs01017335
CHEMDIV-ZINC06767738