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PUBCHEM-ZINC03687389

 MMsINC code: MMs03042022
Type: Neutral
Formula: C22H24N2OS
SMILES:   s1c2c(cc1-c1[nH]c3c(cc(OCC)cc3)c1CCCCN)cccc2
InChI:   InChI=1/C22H24N2OS/c1-2-25-16-10-11-19-18(14-16)17(8-5-6-12-23)22(24-19)21-13-15-7-3-4-9-20(15)26-21/h3-4,7,9-11,13-14,24H,2,5-6,8,12,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -6.04671  SlogP: 5.72967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493112  Sterimol/B1: 3.66702  Sterimol/B2: 3.70135  Sterimol/B3: 5.20892
  Sterimol/B4: 7.58965  Sterimol/L: 19.3392 
 
 Surface and Volume Properties
  Accessible surface: 668.412  Positive charged surface: 434.391  Negative charged surface: 224.311  Volume: 365.625
  Hydrophobic surface: 552.843  Hydrophilic surface: 115.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042023
PUBCHEM-ZINC03687389