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NIH-ZINC04079372

 MMsINC code: MMs02530474
Type: Ionized
Formula: C24H39N4O5S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCC[NH+](Cc1ccccc1)C)N1CCC2(OCCO2)
CC1
InChI:   InChI=1/C24H38N4O5S/c1-26(20-21-6-3-2-4-7-21)13-5-12-25-23(29)22-8-14-27(15-9-22)34(30,31)28-16-10-24(11-17-28)32-18-19-33-24/h2-4,6-7,22H,5,8-20H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.90752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.665 g/mol  logS: -2.61451  SlogP: 0.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446986  Sterimol/B1: 2.31165  Sterimol/B2: 4.46936  Sterimol/B3: 5.46127
  Sterimol/B4: 6.39616  Sterimol/L: 24.6765 
 
 Surface and Volume Properties
  Accessible surface: 822.122  Positive charged surface: 625.725  Negative charged surface: 196.397  Volume: 480.875
  Hydrophobic surface: 668.564  Hydrophilic surface: 153.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02530473
NIH-ZINC04079372