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ASINEX-ZINC04102733

 MMsINC code: MMs00303492
Type: Neutral
Formula: C20H14N6OS
SMILES:   S(CC1=Nc2c(cccc2)C(=O)N1c1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C20H14N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-9,11-12H,10H2,(H,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.439 g/mol  logS: -7.12338  SlogP: 3.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448256  Sterimol/B1: 2.52224  Sterimol/B2: 3.61624  Sterimol/B3: 3.64383
  Sterimol/B4: 11.0119  Sterimol/L: 16.4352 
 
 Surface and Volume Properties
  Accessible surface: 626.284  Positive charged surface: 397.684  Negative charged surface: 228.599  Volume: 343.875
  Hydrophobic surface: 446.207  Hydrophilic surface: 180.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.