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ASINEX-ZINC01366568

 MMsINC code: MMs00249088
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C)-c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C22H21N3O2S/c1-3-20(26)25-11-10-17-12-16(8-9-19(17)25)18-13-28-22(23-18)24-21(27)15-6-4-14(2)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.18444  SlogP: 4.66989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494668  Sterimol/B1: 2.37537  Sterimol/B2: 2.67004  Sterimol/B3: 3.93324
  Sterimol/B4: 5.86004  Sterimol/L: 21.9702 
 
 Surface and Volume Properties
  Accessible surface: 675.389  Positive charged surface: 400.007  Negative charged surface: 275.382  Volume: 370
  Hydrophobic surface: 559.883  Hydrophilic surface: 115.506
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.