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PUBCHEM-ZINC05939715

 MMsINC code: MMs03453593
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1ccc(cc1)C(OCC1Nc2c(S(=O)(=O)n3c1ccc3)cccc2)=O
InChI:   InChI=1/C19H15ClN2O4S/c20-14-9-7-13(8-10-14)19(23)26-12-16-17-5-3-11-22(17)27(24,25)18-6-2-1-4-15(18)21-16/h1-11,16,21H,12H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.858 g/mol  logS: -4.7512  SlogP: 3.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10112  Sterimol/B1: 2.64864  Sterimol/B2: 3.66057  Sterimol/B3: 4.1524
  Sterimol/B4: 8.55894  Sterimol/L: 16.9603 
 
 Surface and Volume Properties
  Accessible surface: 603.761  Positive charged surface: 265.217  Negative charged surface: 338.543  Volume: 337.75
  Hydrophobic surface: 471.295  Hydrophilic surface: 132.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.