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ASINEX-ZINC01339976

 MMsINC code: MMs00239443
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1ncc(n1C1CCCC1)-c1ccccc1
InChI:   InChI=1/C23H23N3O3S/c27-22(25-17-10-11-20-21(12-17)29-15-28-20)14-30-23-24-13-19(16-6-2-1-3-7-16)26(23)18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14-15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.80888  SlogP: 5.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235792  Sterimol/B1: 3.11595  Sterimol/B2: 3.72343  Sterimol/B3: 3.78426
  Sterimol/B4: 6.60253  Sterimol/L: 22.2479 
 
 Surface and Volume Properties
  Accessible surface: 674.251  Positive charged surface: 455.983  Negative charged surface: 218.268  Volume: 389.625
  Hydrophobic surface: 550.317  Hydrophilic surface: 123.934
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.