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ENAMINE-ZINC03523532

 MMsINC code: MMs01490339
Type: Neutral
Formula: C19H19ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)c2ccccc2O)cc1
InChI:   InChI=1/C19H19ClN2O6S/c20-14-5-7-15(8-6-14)29(26,27)22-11-9-21(10-12-22)18(24)13-28-19(25)16-3-1-2-4-17(16)23/h1-8,23H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.888 g/mol  logS: -4.06227  SlogP: 1.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672697  Sterimol/B1: 3.5082  Sterimol/B2: 3.58305  Sterimol/B3: 5.70425
  Sterimol/B4: 5.80584  Sterimol/L: 20.543 
 
 Surface and Volume Properties
  Accessible surface: 672.369  Positive charged surface: 360.629  Negative charged surface: 311.741  Volume: 369.75
  Hydrophobic surface: 512.587  Hydrophilic surface: 159.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.