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ASINEX-ZINC00879182

 MMsINC code: MMs00205081
Type: Neutral
Formula: C24H19N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(cc1)C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C24H19N3O3S/c28-24(26-20-15-19-6-1-3-7-22(19)25-16-20)18-9-11-21(12-10-18)31(29,30)27-14-13-17-5-2-4-8-23(17)27/h1-12,15-16H,13-14H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.5 g/mol  logS: -5.8647  SlogP: 4.23847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538197  Sterimol/B1: 3.61263  Sterimol/B2: 4.35316  Sterimol/B3: 4.49883
  Sterimol/B4: 5.63396  Sterimol/L: 20.094 
 
 Surface and Volume Properties
  Accessible surface: 671.171  Positive charged surface: 376.145  Negative charged surface: 290.296  Volume: 388.25
  Hydrophobic surface: 559.464  Hydrophilic surface: 111.707
 
 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.