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IBS-ZINC04794826

 MMsINC code: MMs01894115
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1/C(=C/Nc1cc(OC)ccc1OC)/C#N)-c1ccc(cc1C)C
InChI:   InChI=1/C22H21N3O2S/c1-14-5-7-18(15(2)9-14)20-13-28-22(25-20)16(11-23)12-24-19-10-17(26-3)6-8-21(19)27-4/h5-10,12-13,24H,1-4H3/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.754  SlogP: 5.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101017  Sterimol/B1: 2.62465  Sterimol/B2: 2.90193  Sterimol/B3: 5.71718
  Sterimol/B4: 10.1819  Sterimol/L: 18.0974 
 
 Surface and Volume Properties
  Accessible surface: 681.043  Positive charged surface: 418.615  Negative charged surface: 262.429  Volume: 378.75
  Hydrophobic surface: 589.534  Hydrophilic surface: 91.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.