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ENAMINE-ZINC04252258

MMsINC code: MMs01537310

Type: Neutral
Formula: C22H19N3O2S
SMILES:   S(CC(=O)Nc1ccccc1-c1ccccc1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C22H19N3O2S/c1-27-16-11-12-19-20(13-16)25-22(24-19)28-14-21(26)23-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -7.90091  SlogP: 4.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183883  Sterimol/B1: 2.57051  Sterimol/B2: 3.79213  Sterimol/B3: 5.32484
  Sterimol/B4: 6.60589  Sterimol/L: 20.3909 
 
 Surface and Volume Properties
  Accessible surface: 671.642  Positive charged surface: 401.439  Negative charged surface: 266.018  Volume: 367.875
  Hydrophobic surface: 545.019  Hydrophilic surface: 126.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.