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ENAMINE-ZINC03354255

 MMsINC code: MMs01391583
Type: Ionized
Formula: C20H26N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1CCOCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H25N3O4S/c24-20(22-11-13-27-14-12-22)16-21-7-9-23(10-8-21)28(25,26)19-6-5-17-3-1-2-4-18(17)15-19/h1-6,15H,7-14,16H2/p+1

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Potential Energy
Epot(MMFF94)=94.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -3.55672  SlogP: -0.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754443  Sterimol/B1: 2.25105  Sterimol/B2: 3.77635  Sterimol/B3: 4.51307
  Sterimol/B4: 8.24546  Sterimol/L: 18.3073 
 
 Surface and Volume Properties
  Accessible surface: 666.065  Positive charged surface: 451.371  Negative charged surface: 202.339  Volume: 377.375
  Hydrophobic surface: 542.228  Hydrophilic surface: 123.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01391582
ENAMINE-ZINC03354255