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ENAMINE-ZINC02662022

 MMsINC code: MMs01282843
Type: Neutral
Formula: C21H19NO3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)COc1cc2CCCc2cc1
InChI:   InChI=1/C21H19NO3S/c23-20(13-24-19-10-9-15-7-4-8-17(15)11-19)25-12-18-14-26-21(22-18)16-5-2-1-3-6-16/h1-3,5-6,9-11,14H,4,7-8,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -6.68056  SlogP: 4.68734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00476551  Sterimol/B1: 2.60495  Sterimol/B2: 2.88919  Sterimol/B3: 3.54013
  Sterimol/B4: 4.69681  Sterimol/L: 23.2798 
 
 Surface and Volume Properties
  Accessible surface: 669.392  Positive charged surface: 392.028  Negative charged surface: 277.364  Volume: 348
  Hydrophobic surface: 601.617  Hydrophilic surface: 67.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.