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ASINEX-ZINC01329716

 MMsINC code: MMs00236801
Type: Neutral
Formula: C22H20N4O2S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20N4O2S/c1-28-17-9-6-15(7-10-17)12-23-20(27)14-29-21-11-8-16(13-24-21)22-25-18-4-2-3-5-19(18)26-22/h2-11,13H,12,14H2,1H3,(H,23,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -6.55561  SlogP: 4.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171447  Sterimol/B1: 2.30018  Sterimol/B2: 2.79518  Sterimol/B3: 4.66157
  Sterimol/B4: 8.60567  Sterimol/L: 23.0688 
 
 Surface and Volume Properties
  Accessible surface: 713.784  Positive charged surface: 456.255  Negative charged surface: 257.529  Volume: 381.75
  Hydrophobic surface: 573.209  Hydrophilic surface: 140.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.