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ASINEX-ZINC04818352

 MMsINC code: MMs00373988
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(CC(=O)N)C=1N=C(C)C(C(OCC)=O)C(C=1C#N)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H21N3O5S/c1-4-28-20(26)16-11(2)23-18(29-10-15(22)24)14(9-21)17(16)12-5-7-13(8-6-12)19(25)27-3/h5-8,16-17H,4,10H2,1-3H3,(H2,22,24)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.03511  SlogP: 2.16428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163582  Sterimol/B1: 2.2754  Sterimol/B2: 3.03518  Sterimol/B3: 7.6187
  Sterimol/B4: 11.011  Sterimol/L: 17.0545 
 
 Surface and Volume Properties
  Accessible surface: 691.359  Positive charged surface: 446.854  Negative charged surface: 244.505  Volume: 376.625
  Hydrophobic surface: 404.689  Hydrophilic surface: 286.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00373989
ASINEX-ZINC04818352