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ASINEX-ZINC04996494

 MMsINC code: MMs00426812
Type: Ionized
Formula: C21H26N3O3S+
SMILES:   s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C21H25N3O3S/c25-20(17-6-2-1-3-7-17)23-19(16-18-8-4-15-28-18)21(26)22-9-5-10-24-11-13-27-14-12-24/h1-4,6-8,15-16H,5,9-14H2,(H,22,26)(H,23,25)/p+1/b19-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.21627  SlogP: 0.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643047  Sterimol/B1: 2.89116  Sterimol/B2: 3.74494  Sterimol/B3: 4.56576
  Sterimol/B4: 9.42459  Sterimol/L: 18.4452 
 
 Surface and Volume Properties
  Accessible surface: 701.403  Positive charged surface: 469.563  Negative charged surface: 231.841  Volume: 390.25
  Hydrophobic surface: 606.496  Hydrophilic surface: 94.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00426811
ASINEX-ZINC04996494