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PUBCHEM-ZINC00645284

 MMsINC code: MMs02719653
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C19H21ClN2O4S/c1-13-11-22(12-14(2)26-13)27(24,25)16-9-7-15(8-10-16)21-19(23)17-5-3-4-6-18(17)20/h3-10,13-14H,11-12H2,1-2H3,(H,21,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.94862  SlogP: 3.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875738  Sterimol/B1: 2.17933  Sterimol/B2: 4.21918  Sterimol/B3: 4.82141
  Sterimol/B4: 7.46677  Sterimol/L: 17.5687 
 
 Surface and Volume Properties
  Accessible surface: 623.344  Positive charged surface: 348.483  Negative charged surface: 274.862  Volume: 359.625
  Hydrophobic surface: 493.462  Hydrophilic surface: 129.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.