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ASINEX-ZINC04966368

 MMsINC code: MMs00415129
Type: Ionized
Formula: C21H24N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C21H23N3OS/c25-20(22-14-16-6-2-1-3-7-16)15-24-12-10-17(11-13-24)21-23-18-8-4-5-9-19(18)26-21/h1-9,17H,10-15H2,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=51.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.17775  SlogP: 2.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396721  Sterimol/B1: 3.11691  Sterimol/B2: 3.41649  Sterimol/B3: 4.81707
  Sterimol/B4: 4.82144  Sterimol/L: 22.2109 
 
 Surface and Volume Properties
  Accessible surface: 670.612  Positive charged surface: 432.274  Negative charged surface: 238.338  Volume: 365.125
  Hydrophobic surface: 577.827  Hydrophilic surface: 92.785
 
 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:


MMs00415128
ASINEX-ZINC04966368