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ASINEX-ZINC04130378

 MMsINC code: MMs00307608
Type: Ionized
Formula: C19H25N6O2S+
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1CCC[NH+](C)C)-c1ccncc1
InChI:   InChI=1/C19H24N6O2S/c1-24(2)10-4-11-25-18(15-6-8-20-9-7-15)22-23-19(25)28-14-17(26)21-13-16-5-3-12-27-16/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.515 g/mol  logS: -4.69536  SlogP: 1.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622302  Sterimol/B1: 2.15559  Sterimol/B2: 2.71313  Sterimol/B3: 4.81044
  Sterimol/B4: 9.45172  Sterimol/L: 18.444 
 
 Surface and Volume Properties
  Accessible surface: 732.572  Positive charged surface: 510.131  Negative charged surface: 222.441  Volume: 386
  Hydrophobic surface: 520.42  Hydrophilic surface: 212.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00307607
ASINEX-ZINC04130378