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CHEMBRIDGE-ZINC00671365

MMsINC code: MMs00639109

Type: Neutral
Formula: C20H20N2O4S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H20N2O4S/c1-5-14-12(3)27-19(16(14)20(24)25-4)21-18(23)15-11(2)26-22-17(15)13-9-7-6-8-10-13/h6-10H,5H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -6.04561  SlogP: 4.62121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230213  Sterimol/B1: 4.29938  Sterimol/B2: 4.42988  Sterimol/B3: 5.68719
  Sterimol/B4: 7.73727  Sterimol/L: 14.5634 
 
 Surface and Volume Properties
  Accessible surface: 641.975  Positive charged surface: 363.979  Negative charged surface: 277.996  Volume: 355.375
  Hydrophobic surface: 542.978  Hydrophilic surface: 98.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.