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ASINEX-ZINC04125907

 MMsINC code: MMs00306067
Type: Ionized
Formula: C20H22N3O4S+
SMILES:   s1cccc1/C(/O)=C\1/C(N(CC[NH+]2CCOCC2)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C20H21N3O4S/c24-18(15-2-1-13-28-15)16-17(14-3-5-21-6-4-14)23(20(26)19(16)25)8-7-22-9-11-27-12-10-22/h1-6,13,17,24H,7-12H2/p+1/b18-16-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -2.57611  SlogP: 0.5754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164292  Sterimol/B1: 3.53872  Sterimol/B2: 4.07584  Sterimol/B3: 6.91135
  Sterimol/B4: 6.99591  Sterimol/L: 16.0869 
 
 Surface and Volume Properties
  Accessible surface: 621.784  Positive charged surface: 422.905  Negative charged surface: 198.878  Volume: 368.625
  Hydrophobic surface: 459.43  Hydrophilic surface: 162.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00306061
ASINEX-ZINC04125907