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PUBCHEM-ZINC02077653

 MMsINC code: MMs02870070
Type: Neutral
Formula: C21H19NO6S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(OC)=O)COC(=O)c1ccccc1
InChI:   InChI=1/C21H19NO6S/c1-27-21(26)17(22-18(23)15-9-5-6-10-16(15)19(22)24)11-12-29-13-28-20(25)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -5.41812  SlogP: 2.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101275  Sterimol/B1: 2.31788  Sterimol/B2: 3.95434  Sterimol/B3: 4.83836
  Sterimol/B4: 10.7284  Sterimol/L: 18.0874 
 
 Surface and Volume Properties
  Accessible surface: 692.033  Positive charged surface: 405.564  Negative charged surface: 286.469  Volume: 371.625
  Hydrophobic surface: 527.347  Hydrophilic surface: 164.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.