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ASINEX-ZINC00891142

 MMsINC code: MMs00209457
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C22H23N3O4S/c1-14-3-2-4-17(9-14)23-22(30)25(5-6-26)13-16-10-15-11-19-20(29-8-7-28-19)12-18(15)24-21(16)27/h2-4,9-12,26H,5-8,13H2,1H3,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.60251  SlogP: 3.47772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932788  Sterimol/B1: 2.16565  Sterimol/B2: 2.54456  Sterimol/B3: 6.07032
  Sterimol/B4: 9.50353  Sterimol/L: 16.9387 
 
 Surface and Volume Properties
  Accessible surface: 685.161  Positive charged surface: 468.707  Negative charged surface: 210.485  Volume: 391
  Hydrophobic surface: 509.691  Hydrophilic surface: 175.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.