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ASINEX-ZINC04984133

 MMsINC code: MMs00422070
Type: Ionized
Formula: C15H20N3OS+
SMILES:   S(CCC[NH2+]Cc1ccc(OC)cc1)c1ncccn1
InChI:   InChI=1/C15H19N3OS/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -3.67348  SlogP: 1.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262564  Sterimol/B1: 2.90126  Sterimol/B2: 3.35476  Sterimol/B3: 4.02431
  Sterimol/B4: 4.94355  Sterimol/L: 20.8379 
 
 Surface and Volume Properties
  Accessible surface: 585.353  Positive charged surface: 429.446  Negative charged surface: 155.907  Volume: 292.625
  Hydrophobic surface: 475.562  Hydrophilic surface: 109.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00422069
ASINEX-ZINC04984133