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PUBCHEM-ZINC01488366

 MMsINC code: MMs02812212
Type: Neutral
Formula: C19H20ClNO6S
SMILES:   Clc1ccc(Oc2ccc(S(=O)(=O)CC3(CCOCC3)C(=O)NO)cc2)cc1
InChI:   InChI=1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.889 g/mol  logS: -4.45058  SlogP: 3.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736244  Sterimol/B1: 3.37111  Sterimol/B2: 4.3294  Sterimol/B3: 4.75763
  Sterimol/B4: 5.7458  Sterimol/L: 18.0862 
 
 Surface and Volume Properties
  Accessible surface: 638.732  Positive charged surface: 345  Negative charged surface: 293.732  Volume: 358.625
  Hydrophobic surface: 501.963  Hydrophilic surface: 136.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.