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ASINEX-ZINC01329712

 MMsINC code: MMs00236799
Type: Neutral
Formula: C22H18N4O3S
SMILES:   S(CC(=O)Nc1cc2OCCOc2cc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18N4O3S/c27-20(24-15-6-7-18-19(11-15)29-10-9-28-18)13-30-21-8-5-14(12-23-21)22-25-16-3-1-2-4-17(16)26-22/h1-8,11-12H,9-10,13H2,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -6.81079  SlogP: 4.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00766915  Sterimol/B1: 2.66919  Sterimol/B2: 2.7621  Sterimol/B3: 3.61496
  Sterimol/B4: 6.86813  Sterimol/L: 24.5894 
 
 Surface and Volume Properties
  Accessible surface: 711.67  Positive charged surface: 453.185  Negative charged surface: 258.485  Volume: 375.25
  Hydrophobic surface: 566.869  Hydrophilic surface: 144.801
 
 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.