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ASINEX-ZINC01378925

 MMsINC code: MMs00251830
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c(C(=O)Nc2ccccc2C)c(nc1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C20H19N3O2S/c1-12-7-6-9-15(11-12)18(24)23-20-21-14(3)17(26-20)19(25)22-16-10-5-4-8-13(16)2/h4-11H,1-3H3,(H,22,25)(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.89693  SlogP: 4.57296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119544  Sterimol/B1: 2.30285  Sterimol/B2: 2.64107  Sterimol/B3: 3.28862
  Sterimol/B4: 8.88731  Sterimol/L: 19.523 
 
 Surface and Volume Properties
  Accessible surface: 639.08  Positive charged surface: 360.412  Negative charged surface: 278.668  Volume: 343.875
  Hydrophobic surface: 549.441  Hydrophilic surface: 89.639
 
 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.