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ASINEX-ZINC00798774

 MMsINC code: MMs00169143
Type: Neutral
Formula: C23H23N3O2S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nc(nc2c1CCCC2)-c1ccccc1
InChI:   InChI=1/C23H23N3O2S/c1-28-20-14-8-7-13-19(20)24-21(27)15-29-23-17-11-5-6-12-18(17)25-22(26-23)16-9-3-2-4-10-16/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.44168  SlogP: 4.76174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213036  Sterimol/B1: 2.25792  Sterimol/B2: 4.08484  Sterimol/B3: 5.84707
  Sterimol/B4: 8.21404  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 699.795  Positive charged surface: 457.707  Negative charged surface: 235.836  Volume: 387.875
  Hydrophobic surface: 606.824  Hydrophilic surface: 92.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.