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PUBCHEM-ZINC02825736

 MMsINC code: MMs02932861
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -3.65419  SlogP: 2.22917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138027  Sterimol/B1: 3.3092  Sterimol/B2: 4.43557  Sterimol/B3: 5.71579
  Sterimol/B4: 5.90999  Sterimol/L: 16.5368 
 
 Surface and Volume Properties
  Accessible surface: 605.874  Positive charged surface: 367.378  Negative charged surface: 238.496  Volume: 348.25
  Hydrophobic surface: 370.496  Hydrophilic surface: 235.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02932862
PUBCHEM-ZINC02825736