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ASINEX-ZINC00883413

 MMsINC code: MMs00207026
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1cccc(S(=O)(=O)N(CC2=Cc3cc(ccc3NC2=O)C)Cc2cccnc2)c1C
InChI:   InChI=1/C24H22ClN3O3S/c1-16-8-9-22-19(11-16)12-20(24(29)27-22)15-28(14-18-5-4-10-26-13-18)32(30,31)23-7-3-6-21(25)17(23)2/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)=100.951 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: 0.106986  Sterimol/B1: 3.37276  Sterimol/B2: 4.95301  Sterimol/B3: 5.04099
  Sterimol/B4: 6.75447  Sterimol/L: 17.3157 
 
 Surface and Volume Properties
  Accessible surface: 643.879  Positive charged surface: 358.7  Negative charged surface: 285.179  Volume: 412.25
  Hydrophobic surface: 525.673  Hydrophilic surface: 118.206
 
 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.