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ASINEX-ZINC00791125

 MMsINC code: MMs00164879
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3C)C)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C20H21N3O4S/c1-5-27-20(26)17-13(4)16-18(28-17)21-10-23(19(16)25)9-15(24)22-14-7-6-11(2)8-12(14)3/h6-8,10H,5,9H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=84.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.5999  SlogP: 3.60436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587817  Sterimol/B1: 3.50581  Sterimol/B2: 4.24397  Sterimol/B3: 4.37433
  Sterimol/B4: 5.91456  Sterimol/L: 21.054 
 
 Surface and Volume Properties
  Accessible surface: 677.941  Positive charged surface: 416.878  Negative charged surface: 261.063  Volume: 365.125
  Hydrophobic surface: 532.441  Hydrophilic surface: 145.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.