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PUBCHEM-ZINC06438472

 MMsINC code: MMs03728947
Type: Neutral
Formula: C20H16N2O4S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)Nc1ccccc1C(=O)N)=O
InChI:   InChI=1/C20H16N2O4S2/c21-19(24)14-6-1-2-7-16(14)22-18(23)12-26-20(25)15(17-8-4-10-28-17)11-13-5-3-9-27-13/h1-11H,12H2,(H2,21,24)(H,22,23)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -5.91181  SlogP: 3.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105385  Sterimol/B1: 2.77399  Sterimol/B2: 4.26404  Sterimol/B3: 5.77585
  Sterimol/B4: 8.14727  Sterimol/L: 16.4363 
 
 Surface and Volume Properties
  Accessible surface: 661.26  Positive charged surface: 325.717  Negative charged surface: 335.543  Volume: 357.75
  Hydrophobic surface: 508.934  Hydrophilic surface: 152.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.