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CHEMBLOCK-ZINC04593251

 MMsINC code: MMs00559759
Type: Neutral
Formula: C19H23NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H23NO6S/c1-3-12-26-16-6-4-14(5-7-16)18(13-19(21)22)20-27(23,24)17-10-8-15(25-2)9-11-17/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.46 g/mol  logS: -3.49826  SlogP: 3.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751335  Sterimol/B1: 4.2475  Sterimol/B2: 4.34668  Sterimol/B3: 4.81356
  Sterimol/B4: 5.28112  Sterimol/L: 20.1808 
 
 Surface and Volume Properties
  Accessible surface: 648.348  Positive charged surface: 425.603  Negative charged surface: 222.745  Volume: 356.75
  Hydrophobic surface: 469.261  Hydrophilic surface: 179.087
 
 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


MMs00559760
CHEMBLOCK-ZINC04593251