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ENAMINE-ZINC03209692

 MMsINC code: MMs01307205
Type: Ionized
Formula: C25H32N3O5S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)N2C3C(c4cc(ccc24)C)C[NH+](CC
3)C)cc1
InChI:   InChI=1/C25H31N3O5S/c1-18-3-8-23-21(15-18)22-16-26(2)10-9-24(22)28(23)25(29)17-33-19-4-6-20(7-5-19)34(30,31)27-11-13-32-14-12-27/h3-8,15,22,24H,9-14,16-17H2,1-2H3/p+1/t22-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.613 g/mol  logS: -4.2872  SlogP: 0.81212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553454  Sterimol/B1: 2.09279  Sterimol/B2: 4.11386  Sterimol/B3: 4.683
  Sterimol/B4: 10.2741  Sterimol/L: 19.182 
 
 Surface and Volume Properties
  Accessible surface: 767.292  Positive charged surface: 545.971  Negative charged surface: 221.321  Volume: 456.625
  Hydrophobic surface: 613.521  Hydrophilic surface: 153.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01307204
ENAMINE-ZINC03209692