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ASINEX-ZINC01358880

 MMsINC code: MMs00245315
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(Cc1ccccc1)C(=O)CCC
InChI:   InChI=1/C22H25N3O2S/c1-2-8-19(26)25(13-15-9-4-3-5-10-15)14-18-23-21(27)20-16-11-6-7-12-17(16)28-22(20)24-18/h3-5,9-10H,2,6-8,11-14H2,1H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.8041  SlogP: 4.49554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973803  Sterimol/B1: 2.42675  Sterimol/B2: 3.96485  Sterimol/B3: 4.89675
  Sterimol/B4: 10.0347  Sterimol/L: 18.1545 
 
 Surface and Volume Properties
  Accessible surface: 670.179  Positive charged surface: 441.306  Negative charged surface: 228.873  Volume: 383
  Hydrophobic surface: 552.403  Hydrophilic surface: 117.776
 
 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.