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PUBCHEM-ZINC04362788

 MMsINC code: MMs03116439
Type: Neutral
Formula: C23H17ClN4O3S2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(S(=O)(=O)Nc4sccn4)cc3)c2cc1
InChI:   InChI=1/C23H17ClN4O3S2/c1-31-16-5-9-20-19(13-16)22(18-8-2-14(24)12-21(18)27-20)26-15-3-6-17(7-4-15)33(29,30)28-23-25-10-11-32-23/h2-13H,1H3,(H,25,28)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.999 g/mol  logS: -7.3583  SlogP: 6.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16213  Sterimol/B1: 2.10112  Sterimol/B2: 3.62469  Sterimol/B3: 5.37464
  Sterimol/B4: 11.6528  Sterimol/L: 15.3806 
 
 Surface and Volume Properties
  Accessible surface: 710.525  Positive charged surface: 374.773  Negative charged surface: 331.247  Volume: 416.5
  Hydrophobic surface: 545.929  Hydrophilic surface: 164.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.