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PUBCHEM-ZINC03702932

 MMsINC code: MMs03049721
Type: Ionized
Formula: C22H24NO2S+
SMILES:   s1c(ccc1C)C1[NH2+]CCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C22H23NO2S/c1-15-8-9-21(26-15)22-18-13-20(25-14-16-6-4-3-5-7-16)19(24-2)12-17(18)10-11-23-22/h3-9,12-13,22-23H,10-11,14H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.04148  SlogP: 4.21489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130464  Sterimol/B1: 2.21166  Sterimol/B2: 2.50888  Sterimol/B3: 5.81435
  Sterimol/B4: 11.1173  Sterimol/L: 15.9708 
 
 Surface and Volume Properties
  Accessible surface: 667.976  Positive charged surface: 457.044  Negative charged surface: 210.932  Volume: 367.25
  Hydrophobic surface: 618.27  Hydrophilic surface: 49.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03049720
PUBCHEM-ZINC03702932