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IBS-ZINC06764658

 MMsINC code: MMs01972114
Type: Ionized
Formula: C20H25N4OS+
SMILES:   S(CC[NH+]1CCCCC1)c1nc(nc(C)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4OS/c1-15-18(14-21)20(26-13-12-24-10-4-3-5-11-24)23-19(22-15)16-6-8-17(25-2)9-7-16/h6-9H,3-5,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.64841  SlogP: 2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032486  Sterimol/B1: 3.15591  Sterimol/B2: 3.63544  Sterimol/B3: 3.76391
  Sterimol/B4: 11.6886  Sterimol/L: 16.0092 
 
 Surface and Volume Properties
  Accessible surface: 670.784  Positive charged surface: 467.736  Negative charged surface: 197.866  Volume: 373.75
  Hydrophobic surface: 524.983  Hydrophilic surface: 145.801
 
 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:


MMs01972113
IBS-ZINC06764658