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ASINEX-ZINC00932992

 MMsINC code: MMs00225630
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)CC)cc1)c1nc2cc(OC)ccc2cc1C
InChI:   InChI=1/C22H23N3O3S/c1-4-20(26)23-16-6-8-17(9-7-16)24-21(27)13-29-22-14(2)11-15-5-10-18(28-3)12-19(15)25-22/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.92458  SlogP: 4.63112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176604  Sterimol/B1: 2.39345  Sterimol/B2: 4.78958  Sterimol/B3: 5.15175
  Sterimol/B4: 7.03283  Sterimol/L: 22.6765 
 
 Surface and Volume Properties
  Accessible surface: 718.256  Positive charged surface: 471.916  Negative charged surface: 240.943  Volume: 387.875
  Hydrophobic surface: 555.868  Hydrophilic surface: 162.388
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.