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PUBCHEM-ZINC05939742

 MMsINC code: MMs03453605
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.959 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: 0.101127  Sterimol/B1: 2.64861  Sterimol/B2: 3.66131  Sterimol/B3: 4.15225
  Sterimol/B4: 8.55993  Sterimol/L: 16.9597 
 
 Surface and Volume Properties
  Accessible surface: 601.568  Positive charged surface: 265.531  Negative charged surface: 336.038  Volume: 337.5
  Hydrophobic surface: 469.572  Hydrophilic surface: 131.996
 
 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.