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AURORAFEINCHEMIE-ZINC03424538

 MMsINC code: MMs00456257
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S(=O)(=O)(NC(C(OCC(=O)c1c2c([nH]c1)cccc2)=O)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H20N2O5S/c1-15(23-29(26,27)12-11-16-7-3-2-4-8-16)21(25)28-14-20(24)18-13-22-19-10-6-5-9-17(18)19/h2-13,15,22-23H,14H2,1H3/b12-11+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.564  SlogP: 2.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697776  Sterimol/B1: 2.17304  Sterimol/B2: 3.37003  Sterimol/B3: 5.11401
  Sterimol/B4: 10.1114  Sterimol/L: 19.3161 
 
 Surface and Volume Properties
  Accessible surface: 693.124  Positive charged surface: 352.067  Negative charged surface: 335.357  Volume: 373.5
  Hydrophobic surface: 487.165  Hydrophilic surface: 205.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.