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CHEMDIV-ZINC04012857

MMsINC code: MMs00922786

Type: Neutral
Formula: C20H21NO6S
SMILES:   S1(=O)(=O)C(C(OC)=O)C(NC(C1C(OC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21NO6S/c1-26-19(22)17-15(13-9-5-3-6-10-13)21-16(14-11-7-4-8-12-14)18(20(23)27-2)28(17,24)25/h3-12,15-18,21H,1-2H3/t15-,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.455 g/mol  logS: -3.96963  SlogP: 1.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254716  Sterimol/B1: 3.17826  Sterimol/B2: 3.9581  Sterimol/B3: 5.54998
  Sterimol/B4: 7.86398  Sterimol/L: 14.8868 
 
 Surface and Volume Properties
  Accessible surface: 611.439  Positive charged surface: 364.333  Negative charged surface: 247.106  Volume: 356.375
  Hydrophobic surface: 508.767  Hydrophilic surface: 102.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.