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ASINEX-ZINC04126735

 MMsINC code: MMs00306254
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(CC(=O)NNC(=O)COc1ccccc1)c1cc(nc2c1cc(OC)cc2)C
InChI:   InChI=1/C21H21N3O4S/c1-14-10-19(17-11-16(27-2)8-9-18(17)22-14)29-13-21(26)24-23-20(25)12-28-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.66037  SlogP: 2.87032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315331  Sterimol/B1: 1.98303  Sterimol/B2: 2.37559  Sterimol/B3: 2.51202
  Sterimol/B4: 10.2497  Sterimol/L: 22.842 
 
 Surface and Volume Properties
  Accessible surface: 715.869  Positive charged surface: 436.567  Negative charged surface: 273.71  Volume: 378.25
  Hydrophobic surface: 546.264  Hydrophilic surface: 169.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.