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ASINEX-ZINC04894972

 MMsINC code: MMs00397495
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)NCCCOCC)c1nc(nc2c1cc(cc2)CC)-c1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-3-17-11-12-20-19(15-17)23(26-22(25-20)18-9-6-5-7-10-18)29-16-21(27)24-13-8-14-28-4-2/h5-7,9-12,15H,3-4,8,13-14,16H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -7.98607  SlogP: 4.49407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115513  Sterimol/B1: 2.02469  Sterimol/B2: 2.5382  Sterimol/B3: 3.46866
  Sterimol/B4: 12.9998  Sterimol/L: 21.4362 
 
 Surface and Volume Properties
  Accessible surface: 776.634  Positive charged surface: 501.337  Negative charged surface: 262.322  Volume: 407.75
  Hydrophobic surface: 612.516  Hydrophilic surface: 164.118
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.