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ASINEX-ZINC04700968

 MMsINC code: MMs00361829
Type: Ionized
Formula: C22H24N3O2S+
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1N1CC[NH2+]CC1)c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c26-28(27,17-8-2-1-3-9-17)24-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)25-14-12-23-13-15-25/h1-11,21-24H,12-15H2/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.78032  SlogP: 1.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182429  Sterimol/B1: 3.32329  Sterimol/B2: 4.99131  Sterimol/B3: 6.0238
  Sterimol/B4: 7.43143  Sterimol/L: 14.4528 
 
 Surface and Volume Properties
  Accessible surface: 616.7  Positive charged surface: 394.677  Negative charged surface: 214.832  Volume: 376.125
  Hydrophobic surface: 495.032  Hydrophilic surface: 121.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00361828
ASINEX-ZINC04700968