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PUBCHEM-ZINC00666035

 MMsINC code: MMs02723422
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H29N3O3S/c1-24-15-17-25(18-16-24)22(26)12-9-20-7-10-21(11-8-20)29(27,28)23-14-13-19-5-3-2-4-6-19/h2-8,10-11,23H,9,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -3.08249  SlogP: 1.91414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054979  Sterimol/B1: 2.38307  Sterimol/B2: 4.83468  Sterimol/B3: 5.68931
  Sterimol/B4: 6.96584  Sterimol/L: 20.8068 
 
 Surface and Volume Properties
  Accessible surface: 726.624  Positive charged surface: 494.346  Negative charged surface: 232.278  Volume: 407.375
  Hydrophobic surface: 611.372  Hydrophilic surface: 115.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02723423
PUBCHEM-ZINC00666035