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PUBCHEM-ZINC02147950

 MMsINC code: MMs02876839
Type: Neutral
Formula: C25H17Cl3N2O4S
SMILES:   Clc1cc(Cl)ccc1Oc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc
1
InChI:   InChI=1/C25H17Cl3N2O4S/c26-17-7-5-16(6-8-17)25(31)29-19-10-12-20(13-11-19)35(32,33)30-22-3-1-2-4-24(22)34-23-14-9-18(27)15-21(23)28/h1-15,30H,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.846 g/mol  logS: -9.00229  SlogP: 7.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108004  Sterimol/B1: 2.56918  Sterimol/B2: 4.17273  Sterimol/B3: 7.00721
  Sterimol/B4: 9.9949  Sterimol/L: 19.8813 
 
 Surface and Volume Properties
  Accessible surface: 773.997  Positive charged surface: 298.97  Negative charged surface: 475.027  Volume: 450.5
  Hydrophobic surface: 658.33  Hydrophilic surface: 115.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.