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ENAMINE-ZINC02627736

 MMsINC code: MMs01260018
Type: Neutral
Formula: C24H27N2O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C24H26N2O3S/c27-24(20-8-4-9-21(16-20)29-18-19-6-2-1-3-7-19)25-17-22(23-10-5-15-30-23)26-11-13-28-14-12-26/h1-10,15-16,22H,11-14,17-18H2,(H,25,27)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.08884  SlogP: 3.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623957  Sterimol/B1: 3.93046  Sterimol/B2: 3.9918  Sterimol/B3: 4.58848
  Sterimol/B4: 7.71521  Sterimol/L: 19.1035 
 
 Surface and Volume Properties
  Accessible surface: 728.552  Positive charged surface: 471.35  Negative charged surface: 257.202  Volume: 418.75
  Hydrophobic surface: 673.437  Hydrophilic surface: 55.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01260019
ENAMINE-ZINC02627736