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ENAMINE-ZINC06847709

 MMsINC code: MMs01704567
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-/m1/s1

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Potential Energy
Epot(MMFF94)=98.2681 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: 0.0604868  Sterimol/B1: 2.29802  Sterimol/B2: 4.75244  Sterimol/B3: 6.66695
  Sterimol/B4: 7.74918  Sterimol/L: 20.8638 
 
 Surface and Volume Properties
  Accessible surface: 759.407  Positive charged surface: 479.247  Negative charged surface: 280.16  Volume: 401.5
  Hydrophobic surface: 642.118  Hydrophilic surface: 117.289
 
 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.