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ENAMINE-ZINC03523623

 MMsINC code: MMs01490416
Type: Neutral
Formula: C19H19Cl2NO4S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C19H19Cl2NO4S/c20-15-6-9-19(17(21)12-15)26-13-18(23)14-4-7-16(8-5-14)27(24,25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.336 g/mol  logS: -5.6708  SlogP: 4.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381418  Sterimol/B1: 2.45816  Sterimol/B2: 3.92369  Sterimol/B3: 4.10043
  Sterimol/B4: 6.9856  Sterimol/L: 20.0465 
 
 Surface and Volume Properties
  Accessible surface: 656.26  Positive charged surface: 320.313  Negative charged surface: 335.947  Volume: 363.75
  Hydrophobic surface: 565.734  Hydrophilic surface: 90.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.