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ASINEX-ZINC01738351

 MMsINC code: MMs00255978
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S=C(Nc1ccccc1C)NC(=O)CCCCCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H23N3O3S/c1-15-9-4-7-12-18(15)23-22(29)24-19(26)13-3-2-8-14-25-20(27)16-10-5-6-11-17(16)21(25)28/h4-7,9-12H,2-3,8,13-14H2,1H3,(H2,23,24,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.04235  SlogP: 3.66462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284603  Sterimol/B1: 2.29748  Sterimol/B2: 3.29928  Sterimol/B3: 4.94404
  Sterimol/B4: 6.61291  Sterimol/L: 22.7932 
 
 Surface and Volume Properties
  Accessible surface: 716.823  Positive charged surface: 427.226  Negative charged surface: 289.598  Volume: 387.25
  Hydrophobic surface: 536.785  Hydrophilic surface: 180.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.