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ENAMINE-ZINC06847712

 MMsINC code: MMs01704569
Type: Neutral
Formula: C23H26N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NC(C)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C23H26N2O3S/c1-4-27-20-12-11-18(13-21(20)28-5-2)16(3)24-22(26)14-19-15-29-23(25-19)17-9-7-6-8-10-17/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.15098  SlogP: 5.12287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601372  Sterimol/B1: 2.48093  Sterimol/B2: 4.08811  Sterimol/B3: 4.99627
  Sterimol/B4: 8.52585  Sterimol/L: 21.35 
 
 Surface and Volume Properties
  Accessible surface: 754.345  Positive charged surface: 474.963  Negative charged surface: 279.382  Volume: 405
  Hydrophobic surface: 634.889  Hydrophilic surface: 119.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.