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IBS-ZINC06764304

 MMsINC code: MMs01971654
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c(nc(C)c1C(=O)NCCc1c2c([nH]c1)cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3O2S/c1-14-20(28-22(25-14)15-7-9-17(27-2)10-8-15)21(26)23-12-11-16-13-24-19-6-4-3-5-18(16)19/h3-10,13,24H,11-12H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.72226  SlogP: 4.58089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437095  Sterimol/B1: 2.05643  Sterimol/B2: 4.64048  Sterimol/B3: 4.79778
  Sterimol/B4: 8.52382  Sterimol/L: 21.785 
 
 Surface and Volume Properties
  Accessible surface: 691.622  Positive charged surface: 429.129  Negative charged surface: 257.62  Volume: 374.75
  Hydrophobic surface: 583.049  Hydrophilic surface: 108.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.