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ENAMINE-ZINC03461352

 MMsINC code: MMs01457300
Type: Neutral
Formula: C23H18N2O3S
SMILES:   s1c2c(nc1-c1ccccc1C(OCC(=O)NCc1ccccc1)=O)cccc2
InChI:   InChI=1/C23H18N2O3S/c26-21(24-14-16-8-2-1-3-9-16)15-28-23(27)18-11-5-4-10-17(18)22-25-19-12-6-7-13-20(19)29-22/h1-13H,14-15H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -7.07785  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416972  Sterimol/B1: 3.57056  Sterimol/B2: 3.80007  Sterimol/B3: 5.27114
  Sterimol/B4: 8.61122  Sterimol/L: 17.4809 
 
 Surface and Volume Properties
  Accessible surface: 701.768  Positive charged surface: 392.261  Negative charged surface: 309.508  Volume: 376.5
  Hydrophobic surface: 610.83  Hydrophilic surface: 90.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.