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ENAMINE-ZINC06784764

 MMsINC code: MMs01695854
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1-c1c(n(nc1C)-c1ccccc1)-c1cc(CC)c(O)cc1O)C
InChI:   InChI=1/C22H21N3O2S/c1-4-15-10-17(19(27)11-18(15)26)21-20(22-23-13(2)12-28-22)14(3)24-25(21)16-8-6-5-7-9-16/h5-12,26-27H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.06783  SlogP: 5.25321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143439  Sterimol/B1: 2.23712  Sterimol/B2: 2.36664  Sterimol/B3: 5.98018
  Sterimol/B4: 10.6721  Sterimol/L: 15.6772 
 
 Surface and Volume Properties
  Accessible surface: 632.691  Positive charged surface: 386.606  Negative charged surface: 246.085  Volume: 373
  Hydrophobic surface: 515.006  Hydrophilic surface: 117.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.