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ENAMINE-ZINC03217377

 MMsINC code: MMs01311039
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1ccc(OCC)cc1)-c1ccccc1
InChI:   InChI=1/C22H19N3O2S/c1-2-27-18-12-10-16(11-13-18)23-22(26)19-15-25(17-7-4-3-5-8-17)24-21(19)20-9-6-14-28-20/h3-15H,2H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.9041  SlogP: 5.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120686  Sterimol/B1: 2.73283  Sterimol/B2: 3.42525  Sterimol/B3: 5.07929
  Sterimol/B4: 8.19696  Sterimol/L: 20.0476 
 
 Surface and Volume Properties
  Accessible surface: 687.654  Positive charged surface: 369.557  Negative charged surface: 318.098  Volume: 368.625
  Hydrophobic surface: 599.057  Hydrophilic surface: 88.597
 
 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.