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ASINEX-ZINC00924027

 MMsINC code: MMs00222629
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC2=Cc3c(NC2=O)c(C)c(cc3)C)Cc2cccnc2)cc1
InChI:   InChI=1/C24H22ClN3O3S/c1-16-5-6-19-12-20(24(29)27-23(19)17(16)2)15-28(14-18-4-3-11-26-13-18)32(30,31)22-9-7-21(25)8-10-22/h3-13H,14-15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.977 g/mol  logS: -5.81112  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103291  Sterimol/B1: 4.04778  Sterimol/B2: 4.07043  Sterimol/B3: 4.23
  Sterimol/B4: 7.51426  Sterimol/L: 17.4058 
 
 Surface and Volume Properties
  Accessible surface: 654.407  Positive charged surface: 353.268  Negative charged surface: 301.14  Volume: 417.5
  Hydrophobic surface: 539.255  Hydrophilic surface: 115.152
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.