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CHEMBLOCK-ZINC04718137

 MMsINC code: MMs00573030
Type: Neutral
Formula: C18H19NO7S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCC)cc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H19NO7S/c1-2-26-14-7-3-12(4-8-14)16(11-17(20)21)19-27(24,25)15-9-5-13(6-10-15)18(22)23/h3-10,16,19H,2,11H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.416 g/mol  logS: -3.21551  SlogP: 2.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171812  Sterimol/B1: 3.39793  Sterimol/B2: 4.08436  Sterimol/B3: 5.22637
  Sterimol/B4: 8.91617  Sterimol/L: 15.6209 
 
 Surface and Volume Properties
  Accessible surface: 625.399  Positive charged surface: 355.256  Negative charged surface: 270.144  Volume: 338.5
  Hydrophobic surface: 346.911  Hydrophilic surface: 278.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00573031
CHEMBLOCK-ZINC04718137