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ENAMINE-ZINC06832538

 MMsINC code: MMs01701809
Type: Neutral
Formula: C23H26N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C23H26N2O3S/c1-3-27-20-11-10-17(14-21(20)28-4-2)12-13-24-22(26)15-19-16-29-23(25-19)18-8-6-5-7-9-18/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.88524  SlogP: 4.50884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751398  Sterimol/B1: 2.47441  Sterimol/B2: 4.66606  Sterimol/B3: 4.71998
  Sterimol/B4: 8.98155  Sterimol/L: 20.4519 
 
 Surface and Volume Properties
  Accessible surface: 769.649  Positive charged surface: 495.59  Negative charged surface: 274.06  Volume: 404.875
  Hydrophobic surface: 657.459  Hydrophilic surface: 112.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.