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NIH-ZINC04167199

 MMsINC code: MMs02533060
Type: Ionized
Formula: C22H33N4O6S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(=O)NC1CCCCC1)c1ccc(cc1)C(OC
C)=O
InChI:   InChI=1/C22H32N4O6S/c1-2-32-21(28)17-8-10-19(11-9-17)33(30,31)26-14-12-25(13-15-26)16-20(27)24-22(29)23-18-6-4-3-5-7-18/h8-11,18H,2-7,12-16H2,1H3,(H2,23,24,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.594 g/mol  logS: -3.90196  SlogP: -0.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636297  Sterimol/B1: 2.57066  Sterimol/B2: 3.0605  Sterimol/B3: 5.55365
  Sterimol/B4: 11.3389  Sterimol/L: 19.7853 
 
 Surface and Volume Properties
  Accessible surface: 788.257  Positive charged surface: 560.597  Negative charged surface: 227.66  Volume: 448.125
  Hydrophobic surface: 550.777  Hydrophilic surface: 237.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02533059
NIH-ZINC04167199