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PUBCHEM-ZINC02047024

 MMsINC code: MMs02865230
Type: Neutral
Formula: C19H22ClNO6S
SMILES:   Clc1ccc(Oc2ccc(S(=O)(=O)CC3(CCOCC3)C(O)NO)cc2)cc1
InChI:   InChI=1/C19H22ClNO6S/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/h1-8,18,21-23H,9-13H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.905 g/mol  logS: -3.86142  SlogP: 3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757138  Sterimol/B1: 3.61611  Sterimol/B2: 4.16295  Sterimol/B3: 4.46267
  Sterimol/B4: 5.09047  Sterimol/L: 18.7829 
 
 Surface and Volume Properties
  Accessible surface: 631.504  Positive charged surface: 347.129  Negative charged surface: 284.374  Volume: 364.625
  Hydrophobic surface: 476.982  Hydrophilic surface: 154.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.