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ASINEX-ZINC00627804

 MMsINC code: MMs00142997
Type: Neutral
Formula: C24H22N2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(OC)cc2)C(=O)/C/1=C\c1ccc
cc1
InChI:   InChI=1/C24H22N2O4S/c1-4-30-23(28)20-15(2)25-24-26(21(20)17-10-12-18(29-3)13-11-17)22(27)19(31-24)14-16-8-6-5-7-9-16/h5-14,21H,4H2,1-3H3/b19-14-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.516 g/mol  logS: -6.37026  SlogP: 4.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112291  Sterimol/B1: 2.49535  Sterimol/B2: 5.71383  Sterimol/B3: 5.94987
  Sterimol/B4: 7.46153  Sterimol/L: 18.595 
 
 Surface and Volume Properties
  Accessible surface: 687.233  Positive charged surface: 432.439  Negative charged surface: 254.795  Volume: 404
  Hydrophobic surface: 558.744  Hydrophilic surface: 128.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.