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ASINEX-ZINC01340029

 MMsINC code: MMs00239480
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)CC)ccc1)c1nc2cc(ccc2cc1CC)C
InChI:   InChI=1/C23H25N3O2S/c1-4-16-12-17-10-9-15(3)11-20(17)26-23(16)29-14-22(28)25-19-8-6-7-18(13-19)24-21(27)5-2/h6-13H,4-5,14H2,1-3H3,(H,24,27)(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.86334  SlogP: 5.18489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193564  Sterimol/B1: 2.12497  Sterimol/B2: 2.57363  Sterimol/B3: 4.57055
  Sterimol/B4: 10.2673  Sterimol/L: 21.5876 
 
 Surface and Volume Properties
  Accessible surface: 727.262  Positive charged surface: 465.03  Negative charged surface: 257.111  Volume: 396.625
  Hydrophobic surface: 561.744  Hydrophilic surface: 165.518
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.