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ASINEX-ZINC04413969

 MMsINC code: MMs00334586
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O3S/c26-22(24-16-20-7-3-4-12-23-20)18-10-13-25(14-11-18)29(27,28)21-9-8-17-5-1-2-6-19(17)15-21/h1-9,12,15,18H,10-11,13-14,16H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.32043  SlogP: 3.2183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109244  Sterimol/B1: 2.52176  Sterimol/B2: 3.44847  Sterimol/B3: 5.20975
  Sterimol/B4: 9.39444  Sterimol/L: 16.691 
 
 Surface and Volume Properties
  Accessible surface: 674.417  Positive charged surface: 406.03  Negative charged surface: 258.411  Volume: 383.625
  Hydrophobic surface: 563.13  Hydrophilic surface: 111.287
 
 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.