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PUBCHEM-ZINC00721954

 MMsINC code: MMs02733167
Type: Neutral
Formula: C21H18Cl2N2O5S
SMILES:   Clc1ccc(cc1)C(O)(C(=O)NNS(=O)(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1
InChI:   InChI=1/C21H18Cl2N2O5S/c1-30-18-10-12-19(13-11-18)31(28,29)25-24-20(26)21(27,14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-13,25,27H,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.356 g/mol  logS: -6.64221  SlogP: 3.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191833  Sterimol/B1: 1.969  Sterimol/B2: 5.92329  Sterimol/B3: 7.09376
  Sterimol/B4: 7.56639  Sterimol/L: 17.5038 
 
 Surface and Volume Properties
  Accessible surface: 712.611  Positive charged surface: 319.512  Negative charged surface: 393.099  Volume: 401
  Hydrophobic surface: 575.115  Hydrophilic surface: 137.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.