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ASINEX-ZINC00914861

 MMsINC code: MMs00217773
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC2=Cc3cc(C)c(cc3NC2=O)C)Cc2cccnc2)cc1
InChI:   InChI=1/C24H22ClN3O3S/c1-16-10-19-12-20(24(29)27-23(19)11-17(16)2)15-28(14-18-4-3-9-26-13-18)32(30,31)22-7-5-21(25)6-8-22/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)=76.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.977 g/mol  logS: -6.12457  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090976  Sterimol/B1: 2.97052  Sterimol/B2: 4.63422  Sterimol/B3: 5.27856
  Sterimol/B4: 6.04282  Sterimol/L: 17.4886 
 
 Surface and Volume Properties
  Accessible surface: 657.257  Positive charged surface: 355.239  Negative charged surface: 302.018  Volume: 415.75
  Hydrophobic surface: 535.076  Hydrophilic surface: 122.181
 
 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.