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ASINEX-ZINC00787222

 MMsINC code: MMs00164154
Type: Ionized
Formula: C22H31N2O4S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+]1CCC(CC1)C)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-19(25)17-24(21-10-6-7-11-22(21)28-2)29(26,27)20-8-4-3-5-9-20/h3-11,18-19,25H,12-17H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -4.11301  SlogP: 1.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156168  Sterimol/B1: 3.87011  Sterimol/B2: 4.47628  Sterimol/B3: 6.04032
  Sterimol/B4: 6.77092  Sterimol/L: 17.2057 
 
 Surface and Volume Properties
  Accessible surface: 675.834  Positive charged surface: 477.171  Negative charged surface: 198.663  Volume: 409.25
  Hydrophobic surface: 580.881  Hydrophilic surface: 94.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00164153
ASINEX-ZINC00787222