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PUBCHEM-ZINC01139743

 MMsINC code: MMs02777789
Type: Neutral
Formula: C24H19Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(C(=O)NCc2ccc(S(=O)(=O)N)cc2)c1
C
InChI:   InChI=1/C24H19Cl2N3O3S/c1-14-22(24(30)28-13-15-6-9-17(10-7-15)33(27,31)32)19-4-2-3-5-21(19)29-23(14)18-11-8-16(25)12-20(18)26/h2-12H,13H2,1H3,(H,28,30)(H2,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.406 g/mol  logS: -8.13829  SlogP: 5.36082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728509  Sterimol/B1: 3.25253  Sterimol/B2: 5.35768  Sterimol/B3: 5.62358
  Sterimol/B4: 8.35766  Sterimol/L: 19.3689 
 
 Surface and Volume Properties
  Accessible surface: 738.05  Positive charged surface: 320.341  Negative charged surface: 411.081  Volume: 425.875
  Hydrophobic surface: 553.79  Hydrophilic surface: 184.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02777790
PUBCHEM-ZINC01139743