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ASINEX-ZINC04103487

 MMsINC code: MMs00303814
Type: Ionized
Formula: C22H28N3O3S+
SMILES:   S(=O)(=O)(n1c2c(nc1C[NH+]1CCOCC1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H27N3O3S/c1-22(2,3)17-8-10-18(11-9-17)29(26,27)25-20-7-5-4-6-19(20)23-21(25)16-24-12-14-28-15-13-24/h4-11H,12-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -5.73548  SlogP: 2.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123996  Sterimol/B1: 3.74107  Sterimol/B2: 3.95291  Sterimol/B3: 5.22221
  Sterimol/B4: 8.51482  Sterimol/L: 15.8387 
 
 Surface and Volume Properties
  Accessible surface: 651.927  Positive charged surface: 446.372  Negative charged surface: 205.556  Volume: 397.125
  Hydrophobic surface: 518.936  Hydrophilic surface: 132.991
 
 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:


MMs00303813
ASINEX-ZINC04103487