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ASINEX-ZINC01340218

 MMsINC code: MMs00239549
Type: Neutral
Formula: C24H23N3O4S
SMILES:   S(=O)(=O)(N(CC=1NC(=O)c2c(N=1)cccc2)CCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3O4S/c1-31-19-11-13-20(14-12-19)32(29,30)27(16-15-18-7-3-2-4-8-18)17-23-25-22-10-6-5-9-21(22)24(28)26-23/h2-14H,15-17H2,1H3,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -5.7791  SlogP: 3.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229653  Sterimol/B1: 2.36294  Sterimol/B2: 3.65761  Sterimol/B3: 6.53162
  Sterimol/B4: 10.3842  Sterimol/L: 15.2403 
 
 Surface and Volume Properties
  Accessible surface: 666.579  Positive charged surface: 395.449  Negative charged surface: 271.129  Volume: 414.375
  Hydrophobic surface: 532.127  Hydrophilic surface: 134.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.