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ASINEX-ZINC00883406

 MMsINC code: MMs00207021
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N(CC2=Cc3cc(ccc3NC2=O)C)Cc2cccnc2)ccc1C
InChI:   InChI=1/C24H22ClN3O3S/c1-16-5-8-23-19(10-16)11-20(24(29)27-23)15-28(14-18-4-3-9-26-13-18)32(30,31)21-7-6-17(2)22(25)12-21/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)=72.8666 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: 0.101938  Sterimol/B1: 3.44756  Sterimol/B2: 3.60317  Sterimol/B3: 4.76471
  Sterimol/B4: 7.16549  Sterimol/L: 17.5387 
 
 Surface and Volume Properties
  Accessible surface: 642.397  Positive charged surface: 366.452  Negative charged surface: 275.945  Volume: 417.125
  Hydrophobic surface: 519.006  Hydrophilic surface: 123.391
 
 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.