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ENAMINE-ZINC03179557

 MMsINC code: MMs01297119
Type: Ionized
Formula: C26H33N3O2S+2
SMILES:   S(=O)(=O)(NCC([NH+]1CC[NH+](CC1)Cc1ccccc1)(C)c1ccccc1)c1cccc
c1
InChI:   InChI=1/C26H31N3O2S/c1-26(24-13-7-3-8-14-24,22-27-32(30,31)25-15-9-4-10-16-25)29-19-17-28(18-20-29)21-23-11-5-2-6-12-23/h2-16,27H,17-22H2,1H3/p+2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.635 g/mol  logS: -4.98171  SlogP: 1.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273752  Sterimol/B1: 2.95595  Sterimol/B2: 5.89415  Sterimol/B3: 6.87539
  Sterimol/B4: 6.91155  Sterimol/L: 14.2024 
 
 Surface and Volume Properties
  Accessible surface: 687.774  Positive charged surface: 418.652  Negative charged surface: 269.121  Volume: 455.875
  Hydrophobic surface: 575.112  Hydrophilic surface: 112.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs01297118
ENAMINE-ZINC03179557