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ASINEX-ZINC00891135

 MMsINC code: MMs00209452
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S=C(Nc1ccc(cc1)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C22H23N3O4S/c1-14-2-4-17(5-3-14)23-22(30)25(6-7-26)13-16-10-15-11-19-20(29-9-8-28-19)12-18(15)24-21(16)27/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.129 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: 0.0746034  Sterimol/B1: 2.18667  Sterimol/B2: 3.87021  Sterimol/B3: 4.03042
  Sterimol/B4: 10.9916  Sterimol/L: 17.5925 
 
 Surface and Volume Properties
  Accessible surface: 679.991  Positive charged surface: 465.624  Negative charged surface: 209.118  Volume: 390.375
  Hydrophobic surface: 505.445  Hydrophilic surface: 174.546
 
 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.