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ENAMINE-ZINC05938814

 MMsINC code: MMs01647865
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1cccc1-c1nn(cc1COC(=O)Nc1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-27-19-11-6-5-10-18(19)23-22(26)28-15-16-14-25(17-8-3-2-4-9-17)24-21(16)20-12-7-13-29-20/h2-14H,15H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.65371  SlogP: 5.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200975  Sterimol/B1: 2.258  Sterimol/B2: 3.84197  Sterimol/B3: 4.10319
  Sterimol/B4: 10.8316  Sterimol/L: 18.1992 
 
 Surface and Volume Properties
  Accessible surface: 697.143  Positive charged surface: 394.917  Negative charged surface: 302.226  Volume: 378.25
  Hydrophobic surface: 604.844  Hydrophilic surface: 92.299
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.