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PUBCHEM-ZINC02867148

 MMsINC code: MMs02946895
Type: Neutral
Formula: C20H22N2O6S2
SMILES:   s1c(C(OC(C)(C)C)=O)c(C)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C20H22N2O6S2/c1-6-27-18(23)14-11(2)15(19(24)28-20(3,4)5)29-17(14)21-16-12-9-7-8-10-13(12)30(25,26)22-16/h7-10H,6H2,1-5H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.536 g/mol  logS: -6.20179  SlogP: 3.74952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048409  Sterimol/B1: 2.33568  Sterimol/B2: 2.45673  Sterimol/B3: 4.91657
  Sterimol/B4: 11.6302  Sterimol/L: 17.1961 
 
 Surface and Volume Properties
  Accessible surface: 714.024  Positive charged surface: 388.064  Negative charged surface: 325.96  Volume: 386.75
  Hydrophobic surface: 498.95  Hydrophilic surface: 215.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.