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CHEMDIV-ZINC04765809

 MMsINC code: MMs00950966
Type: Neutral
Formula: C25H20ClN3O5S
SMILES:   Clc1cc(-n2cc(nc2S(=O)(=O)CC(=O)Nc2cc(ccc2)C)-c2cc3OCOc3cc2)c
cc1
InChI:   InChI=1/C25H20ClN3O5S/c1-16-4-2-6-19(10-16)27-24(30)14-35(31,32)25-28-21(13-29(25)20-7-3-5-18(26)12-20)17-8-9-22-23(11-17)34-15-33-22/h2-13H,14-15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.97 g/mol  logS: -8.00432  SlogP: 4.64222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471332  Sterimol/B1: 2.17381  Sterimol/B2: 4.89667  Sterimol/B3: 5.68383
  Sterimol/B4: 10.057  Sterimol/L: 20.6379 
 
 Surface and Volume Properties
  Accessible surface: 774.927  Positive charged surface: 409.014  Negative charged surface: 365.913  Volume: 437.875
  Hydrophobic surface: 616.893  Hydrophilic surface: 158.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.