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ASINEX-ZINC04151306

MMsINC code: MMs00311069

Type: Neutral
Formula: C20H20N2O5S
SMILES:   S1C(Nc2ccc(OCC)cc2)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O
InChI:   InChI=1/C20H20N2O5S/c1-3-27-16-9-7-15(8-10-16)21-17-18(23)22(20(25)28-17)12-13-5-4-6-14(11-13)19(24)26-2/h4-11,17,21H,3,12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -5.23986  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433177  Sterimol/B1: 3.68334  Sterimol/B2: 3.82731  Sterimol/B3: 5.39833
  Sterimol/B4: 7.42527  Sterimol/L: 17.7577 
 
 Surface and Volume Properties
  Accessible surface: 670.875  Positive charged surface: 408.901  Negative charged surface: 261.974  Volume: 362.375
  Hydrophobic surface: 472.699  Hydrophilic surface: 198.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.