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ASINEX-ZINC01378915

 MMsINC code: MMs00251825
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1c(C(=O)Nc2ccccc2C)c(nc1NC(=O)\C=C\c1ccccc1)C
InChI:   InChI=1/C21H19N3O2S/c1-14-8-6-7-11-17(14)23-20(26)19-15(2)22-21(27-19)24-18(25)13-12-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,23,26)(H,22,24,25)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.92883  SlogP: 4.66414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858915  Sterimol/B1: 2.15814  Sterimol/B2: 2.18742  Sterimol/B3: 3.72833
  Sterimol/B4: 9.20487  Sterimol/L: 21.5167 
 
 Surface and Volume Properties
  Accessible surface: 670.155  Positive charged surface: 365.397  Negative charged surface: 304.759  Volume: 358.875
  Hydrophobic surface: 570.409  Hydrophilic surface: 99.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.